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Molecule
(4S)-Hexahydro-1-Methyl-2,6-Dioxo-4-Pyrimidinecarboxylic Acid
CAS: 103365-69-1 · C6H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103365-69-1
- Molecular Formula
- C6H8N2O4
- Molecular Mass
- 172.14 g/mol
Identifiers
CAS Registry Number
103365-69-1
SMILES
CN1C(=O)C[C@@H](C(=O)O)N=C1O
InChI Key
GWHDGNNXTNENIF-VKHMYHEASA-N
InChI
InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1
Names and Synonyms
- (4S)-Hexahydro-1-Methyl-2,6-Dioxo-4-Pyrimidinecarboxylic Acid Synonym
- 4-Pyrimidinecarboxylic acid, hexahydro-1-methyl-2,6-dioxo-, (4S)- Synonym
- 4-Pyrimidinecarboxylic acid, hexahydro-1-methyl-2,6-dioxo-, (S)- Synonym
- (4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid Synonym
- 1-Methyl-L-4,5-dihydroorotic acid Synonym
- (4S)-1-Methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid Synonym
- (4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.14 g/mol | CAS Common Chemistry |
| 172.14000000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C(=O)O)CC(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWHDGNNXTNENIF-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C | CAS Common Chemistry |
| Name | (4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| 89.97 Ų | chempirical lib | |
| LogP | -0.7843 | RDKit |
| Molar Refractivity | 38.8746 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 172.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 172.14 g/mol. Edit any field — others recompute live.
