1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 253789
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N
• Canonical SMILES: NC(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O3/c1-9-2-3(4(7)10)5(11)8-6(9)12/h2H,1H3,(H2,7,10)(H,8,11,12)
• InChIKey: HKELWXCXPBFGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

Database IDs

• CAS Number: 78999-61-8
• MDL Number: MFCD09389747
• PubChem SID: 164309699
• PubChem CID: 12692638

CALCULATED PROPERTIES

• Acid pKa: 8.978107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8514574
• LogD (pH = 7.4): -1.8625077
• Log P: -1.8513144
• Molar Refractivity: 38.7625 cm^3
• Polarizability: 14.629254 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.643

Product Information

• Purity: 95%