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Molecule
Methyl 1,6-Dihydro-5-Hydroxy-2-[1-Methyl-1-[[(Phenylmethoxy)Carbonyl]Amino]Ethyl]-6-Oxo-4-Pyrimidinecarboxylate
CAS: 519032-08-7 · C17H19N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 519032-08-7
- Molecular Formula
- C17H19N3O6
- Molecular Mass
- 361.35 g/mol
Identifiers
CAS Registry Number
519032-08-7
SMILES
COC(=O)c1nc(C(C)(C)N=C(O)OCc2ccccc2)nc(O)c1O
InChI Key
NIVUTAZNLHLBAN-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O6/c1-17(2,20-16(24)26-9-10-7-5-4-6-8-10)15-18-11(14(23)25-3)12(21)13(22)19-15/h4-8,21H,9H2,1-3H3,(H,20,24)(H,18,19,22)
Names and Synonyms
- Methyl 1,6-Dihydro-5-Hydroxy-2-[1-Methyl-1-[[(Phenylmethoxy)Carbonyl]Amino]Ethyl]-6-Oxo-4-Pyrimidinecarboxylate Systematic Name
- 4-Pyrimidinecarboxylic acid, 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-, methyl ester Synonym
- Methyl 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylate Synonym
- methyl 2-[1-[[(benzyloxy)carbonyl]amino]-1-methylethyl]-5,6-dihydroxypyrimidine-4-carboxylate Synonym
- 2-(1-Benzyloxycarbonylamino-1-methylethyl)-5,6-dihydroxypyrimidine-4-carboxylic acid methyl ester Synonym
- Methyl 2-[1-[(benzyloxy)carbonyl]amino]-1-(1-methylethyl)-5,6-dihydroxypyrimidine-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.35 g/mol | CAS Common Chemistry |
| 361.35400000000004 g/mol | RDKit | |
| 361.354 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(C(=O)OC)=C1O)C(NC(=O)OCC=2C=CC=CC2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O6/c1-17(2,20-16(24)26-9-10-7-5-4-6-8-10)15-18-11(14(23)25-3)12(21)13(22)19-15/h4-8,21H,9H2,1-3H3,(H,20,24)(H,18,19,22) | CAS Common Chemistry |
| InChI Key | InChIKey=NIVUTAZNLHLBAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186.3-187.0 °C | CAS Common Chemistry |
| Name | Methyl 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.36 Ų | RDKit |
| 133.3 Ų | chempirical lib | |
| LogP | 2.0403000000000002 | RDKit |
| 2.0403 | RDKit | |
| Molar Refractivity | 91.02190000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 361.127385328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 361.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3O6.
