4,6-dichloro-5-nitropyrimidin-2-amine

• ChemBase ID: 180324
• Molecular Formular: C4H2Cl2N4O2
• Molecular Mass: 208.99028
• Monoisotopic Mass: 207.95548068
• SMILES: c1(nc(c(c(n1)Cl)[N+](=O)[O-])Cl)N
• Canonical SMILES: Clc1nc(N)nc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C4H2Cl2N4O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H2,7,8,9)
• InChIKey: KIOZJDBYVRMAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-nitropyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-5-nitropyrimidin-2-amine
• Synonyms: 4,6-Dichloro-5-nitropyrimidin-2-amine

Database IDs

• PubChem SID: 164236234
• PubChem CID: 20072989

CALCULATED PROPERTIES

• Acid pKa: 14.588893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4880234
• LogD (pH = 7.4): 1.4880234
• Log P: 1.4880234
• Molar Refractivity: 46.4256 cm^3
• Polarizability: 15.90135 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true