2-(chloromethyl)-5,6-bis(4-methylphenyl)furo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 280297
• Molecular Formular: C21H18ClN3O
• Molecular Mass: 363.84012
• Monoisotopic Mass: 363.11383989
• SMILES: c1(c(oc2c1c(nc(n2)CCl)N)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: ClCc1nc(N)c2c(n1)oc(c2c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H18ClN3O/c1-12-3-7-14(8-4-12)17-18-20(23)24-16(11-22)25-21(18)26-19(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H2,23,24,25)
• InChIKey: RHXPXZAMQOUUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,6-bis(4-methylphenyl)furo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-5,6-bis(4-methylphenyl)furo[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(chloromethyl)-5,6-bis(4-methylphenyl)furo[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD09702316
• PubChem SID: 180665828
• PubChem CID: 25324017

CALCULATED PROPERTIES

• Acid pKa: 19.29396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7958484
• LogD (pH = 7.4): 5.7958813
• Log P: 5.7958817
• Molar Refractivity: 106.1398 cm^3
• Polarizability: 42.545254 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.182

Product Information

• Purity: 95%