6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

• ChemBase ID: 4806
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: COc1cc(cc(c1OC)OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(C#Cc1c(C)nc(nc1N)N)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
• InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
• Synonyms: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 160968238; 99443624
• PubChem CID: 25187896

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.607876
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.91434056
• LogD (pH = 7.4): 2.2320995
• Log P: 2.4761877
• Molar Refractivity: 100.7565 cm^3
• Polarizability: 37.839317 Å^3
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.49
• Solubility (Water): 1.15e-02 g/l

DETAILS

DrugBank - DB07153

Drug information: experimental