4-(3-nitrophenyl)pyrimidin-2-amine

• ChemBase ID: 90456
• Molecular Formular: C10H8N4O2
• Molecular Mass: 216.19612
• Monoisotopic Mass: 216.06472552
• SMILES: n1c(ccnc1N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: Nc1nccc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O2/c11-10-12-5-4-9(13-10)7-2-1-3-8(6-7)14(15)16/h1-6H,(H2,11,12,13)
• InChIKey: PHOLBBCMCYYTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-nitrophenyl)pyrimidin-2-amine
• Synonyms: 4-(3-Nitrophenyl)pyrimidin-2-amine; 2-Amino-4-(3-nitrophenyl)pyrimidine

Database IDs

• PubChem SID: 162104751
• PubChem CID: 2735382

CALCULATED PROPERTIES

• Acid pKa: 16.529987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.859671
• LogD (pH = 7.4): 1.8724893
• Log P: 1.8726554
• Molar Refractivity: 59.4576 cm^3
• Polarizability: 22.486067 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant