6-chloro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 49971
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: n1c(cc(nc1)Cl)NCc1ccncc1
• Canonical SMILES: Clc1ncnc(c1)NCc1ccncc1
• InChI: InChI=1S/C10H9ClN4/c11-9-5-10(15-7-14-9)13-6-8-1-3-12-4-2-8/h1-5,7H,6H2,(H,13,14,15)
• InChIKey: KHHGCFDOIVUOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(4-pyridinylmethyl)-4-pyrimidinamine

Database IDs

• MDL Number: MFCD11655643
• PubChem SID: 162054734
• PubChem CID: 46741435

CALCULATED PROPERTIES

• Acid pKa: 18.1553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3370137
• LogD (pH = 7.4): 1.4463563
• Log P: 1.4479936
• Molar Refractivity: 61.5514 cm^3
• Polarizability: 22.160149 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false