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Molecule
Methyl 1,6-Dihydro-5-Hydroxy-1-Methyl-2-[1-Methyl-1-[[(Phenylmethoxy)Carbonyl]Amino]Ethyl]-6-Oxo-4-Pyrimidinecarboxylate
CAS: 888504-27-6 · C18H21N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 888504-27-6
- Molecular Formula
- C18H21N3O6
- Molecular Mass
- 375.38 g/mol
Identifiers
CAS Registry Number
888504-27-6
SMILES
COC(=O)c1nc(C(C)(C)N=C(O)OCc2ccccc2)n(C)c(=O)c1O
InChI Key
SNDXNBICJATRDW-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25)
Names and Synonyms
- Methyl 1,6-Dihydro-5-Hydroxy-1-Methyl-2-[1-Methyl-1-[[(Phenylmethoxy)Carbonyl]Amino]Ethyl]-6-Oxo-4-Pyrimidinecarboxylate Systematic Name
- 4-Pyrimidinecarboxylic acid, 1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-, methyl ester Synonym
- Methyl 1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylate Synonym
- 2-(1-Benzyloxycarbonylamino-1-methylethyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid Methyl Ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.38 g/mol | CAS Common Chemistry |
| 375.3810000000001 g/mol | RDKit | |
| 375.381 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C2=NC(C(=O)OC)=C(O)C(=O)N2C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25) | CAS Common Chemistry |
| InChI Key | InChIKey=SNDXNBICJATRDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198.5-199.0 °C | CAS Common Chemistry |
| Name | Methyl 1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 123.24 Ų | RDKit |
| 129.78 Ų | chempirical lib | |
| LogP | 1.6383999999999999 | RDKit |
| 1.6384 | RDKit | |
| Molar Refractivity | 96.80310000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 375.143035392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 375.38 g/mol. Edit any field — others recompute live.
