2-amino-6-methyl-5-nitro-1,4-dihydropyrimidin-4-one

• ChemBase ID: 294423
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: Cc1c([N+](=O)[O-])c(=O)nc(N)[nH]1
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]c(nc1=O)N
• InChI: InChI=1S/C5H6N4O3/c1-2-3(9(11)12)4(10)8-5(6)7-2/h1H3,(H3,6,7,8,10)
• InChIKey: PFTYCGMGNJVFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-5-nitro-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-methyl-5-nitro-1H-pyrimidin-4-one
• Synonyms: 2-Amino-6-methyl-5-nitro-3H-pyrimidin-4-one

Database IDs

• CAS Number: 4214-85-1
• MDL Number: MFCD06858762
• PubChem SID: 180679954
• PubChem CID: 252219

CALCULATED PROPERTIES

• Acid pKa: 10.568638
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1541085
• LogD (pH = 7.4): -1.1543736
• Log P: -1.1541052
• Molar Refractivity: 39.0571 cm^3
• Polarizability: 14.189011 Å^3
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%