N-(4-amino-6-oxo-1,6-dihydropyrimidin-5-yl)formamide

• ChemBase ID: 160095
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: c1(=O)[nH]cnc(c1NC=O)N
• Canonical SMILES: Nc1nc[nH]c(=O)c1NC=O
• InChI: InChI=1S/C5H6N4O2/c6-4-3(9-2-10)5(11)8-1-7-4/h1-2H,(H,9,10)(H3,6,7,8,11)
• InChIKey: ISOPYSSRZGKNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-6-oxo-1,6-dihydropyrimidin-5-yl)formamide
• IUPAC Traditional name: N-(4-amino-6-oxo-1H-pyrimidin-5-yl)formamide
• Synonyms: N-(4-Amino-1,6-dihydro-6-oxo-5-pyrimidinyl)formamide; NSC 158242; 6-Amino-5-formylamino-3H-pyrimidine-4-one

Database IDs

• CAS Number: 64194-58-7
• PubChem SID: 162254230
• PubChem CID: 292462

CALCULATED PROPERTIES

• Acid pKa: 11.337277
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1742759
• LogD (pH = 7.4): -2.1729019
• Log P: -2.1728394
• Molar Refractivity: 46.3734 cm^3
• Polarizability: 13.411944 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: >240°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere