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Molecule
2-(1-Amino-1-Methylethyl)-N-(4-Fluorobenzyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidine-4-Carboxamide
CAS: 518048-03-8 · C16H19FN4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518048-03-8
- Molecular Formula
- C16H19FN4O3
- Molecular Mass
- 334.35 g/mol
Identifiers
CAS Registry Number
518048-03-8
SMILES
Cn1c(C(C)(C)N)nc(C(O)=NCc2ccc(F)cc2)c(O)c1=O
InChI Key
AQLZTHZLYFFVIJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)
Names and Synonyms
- 2-(1-Amino-1-Methylethyl)-N-(4-Fluorobenzyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidine-4-Carboxamide Systematic Name
- 2-(1-Amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-4-pyrimidinecarboxamide Synonym
- 2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide Synonym
- 2-(1-Amino-1-methylethyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid 4-fluorobenzylamide Synonym
- 2-(2-Aminopropan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide Synonym
- 2-(2-Aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide Synonym
- 4-Pyrimidinecarboxamide, 2-(1-amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.35 g/mol | CAS Common Chemistry |
| 334.35100000000006 g/mol | RDKit | |
| 334.351 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1=CC=C(F)C=C1)C=2N=C(N(C(=O)C2O)C)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23) | CAS Common Chemistry |
| InChI Key | InChIKey=AQLZTHZLYFFVIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.73000000000002 Ų | RDKit |
| 113.73 Ų | RDKit | |
| 120.27 Ų | chempirical lib | |
| LogP | 1.3235999999999994 | RDKit |
| 1.3236 | RDKit | |
| Molar Refractivity | 87.62600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 334.144118688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 334.35 g/mol. Edit any field — others recompute live.
