2-amino-6-methyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 286719
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: Cc1cc(=O)nc([nH]1)N
• Canonical SMILES: O=c1cc(C)[nH]c(n1)N
• InChI: InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
• InChIKey: KWXIPEYKZKIAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-methylpyrimidin-4-ol
• Synonyms: 2-Amino-6-hydroxy-4-methylpyrimidine

Database IDs

• CAS Number: 3977-29-5
• MDL Number: MFCD00006095
• PubChem SID: 180672250
• PubChem CID: 1532

CALCULATED PROPERTIES

• Acid pKa: 13.185653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9244527
• LogD (pH = 7.4): -0.92439485
• Log P: -0.9243934
• Molar Refractivity: 33.7676 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%