5-{[4-(propan-2-yloxy)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 181478
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(c(cnc1N)Cc1ccc(OC(C)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1)Cc1cnc(nc1N)N)C
• InChI: InChI=1S/C14H18N4O/c1-9(2)19-12-5-3-10(4-6-12)7-11-8-17-14(16)18-13(11)15/h3-6,8-9H,7H2,1-2H3,(H4,15,16,17,18)
• InChIKey: QELIXOYLEJDYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(propan-2-yloxy)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-[(4-isopropoxyphenyl)methyl]pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 164237388
• PubChem CID: 826184

CALCULATED PROPERTIES

• Acid pKa: 17.344501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1081771
• LogD (pH = 7.4): 2.1842394
• Log P: 2.3726327
• Molar Refractivity: 77.7504 cm^3
• Polarizability: 28.369257 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds