N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 154367
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: CC(=O)Nc1c([nH]c(=O)n(c1=O)C)N
• Canonical SMILES: CC(=O)Nc1c(N)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)
• InChIKey: POQOTWQIYYNXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: 5-Acetylamino-6-amino-3-methyluracil; N-(4-Amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl)acetimide; AAMU

Database IDs

• CAS Number: 19893-78-8
• MDL Number: MFCD01310688
• PubChem SID: 24724657; 162248506
• PubChem CID: 88299

CALCULATED PROPERTIES

• Acid pKa: 9.756466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.198156
• LogD (pH = 7.4): -2.1998603
• Log P: -2.197973
• Molar Refractivity: 56.8707 cm^3
• Polarizability: 17.607262 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to light pink
• Melting Point: ≥305 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C7H10N4O3

DETAILS

Sigma Aldrich - UC432

Application
CYP1A2 metabolite of caffeine