Back to Search
Molecule
Phenylmethyl N-[1-[4-[[[(4-Fluorophenyl)Methyl]Amino]Carbonyl]-1,6-Dihydro-5-Hydroxy-1-Methyl-6-Oxo-2-Pyrimidinyl]-1-Methylethyl]Carbamate
CAS: 518048-02-7 · C24H25FN4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 518048-02-7
- Molecular Formula
- C24H25FN4O5
- Molecular Mass
- 468.49 g/mol
Identifiers
CAS Registry Number
518048-02-7
SMILES
Cn1c(C(C)(C)N=C(O)OCc2ccccc2)nc(C(O)=NCc2ccc(F)cc2)c(O)c1=O
InChI Key
YSQDMQRPJOGQNV-UHFFFAOYSA-N
InChI
InChI=1S/C24H25FN4O5/c1-24(2,28-23(33)34-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)29(22)3)20(31)26-13-15-9-11-17(25)12-10-15/h4-12,30H,13-14H2,1-3H3,(H,26,31)(H,28,33)
Names and Synonyms
- Phenylmethyl N-[1-[4-[[[(4-Fluorophenyl)Methyl]Amino]Carbonyl]-1,6-Dihydro-5-Hydroxy-1-Methyl-6-Oxo-2-Pyrimidinyl]-1-Methylethyl]Carbamate Systematic Name
- Carbamic acid, N-[1-[4-[[[(4-fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]-, phenylmethyl ester Synonym
- Carbamic acid, [1-[4-[[[(4-fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]-, phenylmethyl ester Synonym
- Phenylmethyl N-[1-[4-[[[(4-fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]carbamate Synonym
- Benzyl [1-[4-[[(4-fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl]-1-methylethyl]carbamate Synonym
- [1-[4-(4-Fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl]-1-methylethyl]carbamic acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 182.0-182.8 °C | CAS Common Chemistry |
| Molecular Mass | 468.49 g/mol | CAS Common Chemistry |
| 468.48500000000024 g/mol | RDKit | |
| 468.485 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C2=NC(C(=O)NCC3=CC=C(F)C=C3)=C(O)C(=O)N2C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H25FN4O5/c1-24(2,28-23(33)34-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)29(22)3)20(31)26-13-15-9-11-17(25)12-10-15/h4-12,30H,13-14H2,1-3H3,(H,26,31)(H,28,33) | CAS Common Chemistry |
| InChI Key | InChIKey=YSQDMQRPJOGQNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl N-[1-[4-[[[(4-fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 129.53 Ų | RDKit |
| 136.07 Ų | chempirical lib | |
| LogP | 3.4957000000000025 | RDKit |
| 3.4957 | RDKit | |
| Molar Refractivity | 124.73340000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 468.18089812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 468.49 g/mol. Edit any field — others recompute live.
