6-amino-5-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 104332
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: Cc1c(N)[nH]c(=O)nc1
• Canonical SMILES: Cc1cnc(=O)[nH]c1N
• InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
• InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-methylcytosine
• Synonyms: 4-Amino-2-hydroxy-5-methylpyrimidine; 5-METHYLCYTOSINE

Database IDs

• CAS Number: 554-01-8; 58366-64-6
• EC Number: 261-223-9
• PubChem SID: 162091822
• PubChem CID: 65040
• CHEBI ID: 27551
• Chemspider ID: 58551
• KEGG ID: C02376
• MeSH Name: 5-Methylcytosine
• Unique Ingredient Identifier: 6R795CQT4H
• Wikipedia Title: 5-Methylcytosine

CALCULATED PROPERTIES

• Acid pKa: 10.078245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7596563
• LogD (pH = 7.4): -0.7529681
• Log P: -0.7520553
• Molar Refractivity: 42.3719 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02155509

(4-Amino-2-hydroxy-5-methylpyrimidine) Hydrochloride Crystalline