2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-4-amine

• ChemBase ID: 238919
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1c(N(Cc2ccc(cc2)OC)C)ccnc1Cl
• Canonical SMILES: COc1ccc(cc1)CN(c1ccnc(n1)Cl)C
• InChI: InChI=1S/C13H14ClN3O/c1-17(12-7-8-15-13(14)16-12)9-10-3-5-11(18-2)6-4-10/h3-8H,9H2,1-2H3
• InChIKey: KBSFEVZVPZIJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-4-amine
• Synonyms: 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD17469151
• PubChem SID: 164294829
• PubChem CID: 62344443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2271078
• LogD (pH = 7.4): 3.227583
• Log P: 3.2275891
• Molar Refractivity: 74.0388 cm^3
• Polarizability: 27.469309 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.027

Product Information

• Purity: 95%