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

• ChemBase ID: 795949
• Molecular Formular: C4H3ClN4O3
• Molecular Mass: 190.54462
• Monoisotopic Mass: 189.98936766
• SMILES: c1(c(=O)[nH]c(nc1Cl)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc([nH]c1=O)N
• InChI: InChI=1S/C4H3ClN4O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H3,6,7,8,10)
• InChIKey: UTTPUMOOQSNOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-5-nitro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-chloro-5-nitro-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-chloro-5-nitropyrimidin-4(3H)-one

Database IDs

• CAS Number: 1007-99-4

CALCULATED PROPERTIES

• Acid pKa: 6.6434383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3724777
• LogD (pH = 7.4): -0.9547653
• Log P: -0.34586337
• Molar Refractivity: 48.2882 cm^3
• Polarizability: 14.38335 Å^3
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%