2-N-(4-chloropyridin-2-yl)-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 114575
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: c1(nc(cc(n1)C)N)Nc1cc(ccn1)Cl
• Canonical SMILES: Clc1ccnc(c1)Nc1nc(C)cc(n1)N
• InChI: InChI=1S/C10H10ClN5/c1-6-4-8(12)15-10(14-6)16-9-5-7(11)2-3-13-9/h2-5H,1H3,(H3,12,13,14,15,16)
• InChIKey: LRNODHXFQIBZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-chloropyridin-2-yl)-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-chloropyridin-2-yl)-6-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-(4-chloropyridin-2-yl)-6-methylpyrimidine-2,4-diamine

Database IDs

• MDL Number: MFCD21091706
• PubChem SID: 162100622
• PubChem CID: 56724733

CALCULATED PROPERTIES

• Acid pKa: 9.91909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0191541
• LogD (pH = 7.4): 1.989575
• Log P: 2.0461788
• Molar Refractivity: 63.7213 cm^3
• Polarizability: 23.179539 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.11

Product Information

• Purity: 95+%