2-amino-6-methyl-5-nitro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 53146
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: [nH]1c(nc(c(c1=O)[N+](=O)[O-])C)N
• Canonical SMILES: [O-][N+](=O)c1c(C)nc([nH]c1=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-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-methyl-5-nitro-3H-pyrimidin-4-one
• Synonyms: 2-Amino-6-methyl-5-nitropyrimidin-4(3H)-one; 2-AMino-6-Methyl-5-nitro-3H-pyriMidin-4-one; 2-amino-6-methyl-5-nitro-3,4-dihydropyrimidin-4-one

Database IDs

• CAS Number: 4214-85-1
• MDL Number: MFCD06858762
• PubChem SID: 162057909
• PubChem CID: 252219

CALCULATED PROPERTIES

• Acid pKa: 7.3517323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8186432
• LogD (pH = 7.4): -1.0868585
• Log P: -0.8131019
• Molar Refractivity: 39.2571 cm^3
• Polarizability: 14.189011 Å^3
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%