2-chloro-N-methyl-5-nitropyrimidin-4-amine

• ChemBase ID: 114813
• Molecular Formular: C5H5ClN4O2
• Molecular Mass: 188.5718
• Monoisotopic Mass: 188.0101031
• SMILES: n1c(c([N+](=O)[O-])cnc1Cl)NC
• Canonical SMILES: [O-][N+](=O)c1cnc(nc1NC)Cl
• InChI: InChI=1S/C5H5ClN4O2/c1-7-4-3(10(11)12)2-8-5(6)9-4/h2H,1H3,(H,7,8,9)
• InChIKey: POTFNHOCCZSOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-methyl-5-nitropyrimidin-4-amine
• Synonyms: (2-Chloro-5-nitro-pyrimidin-4-yl)-methyl-amine; 2-CHLORO-N-METHYL-5-NITROPYRIMIDIN-4-AMINE

Database IDs

• CAS Number: 89283-49-8
• MDL Number: MFCD07440210
• PubChem SID: 162099773
• PubChem CID: 7147232

CALCULATED PROPERTIES

• Acid pKa: 14.773776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6155056
• LogD (pH = 7.4): 1.6155056
• Log P: 1.6155057
• Molar Refractivity: 45.0487 cm^3
• Polarizability: 15.630402 Å^3
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.473

Product Information

• Purity: 95+%; 98%