5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 6344
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: Nc1nc(c(cn1)Cc1c2C=C[C@@H](C3CC3)Oc2c(OC)c(c1)OC)N
• Canonical SMILES: COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@@H](C=C2)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1
• InChIKey: HWJPWWYTGBZDEG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 162103440
• PubChem CID: 10247560

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.322927
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.222681
• LogD (pH = 7.4): 2.2985997
• Log P: 2.4853947
• Molar Refractivity: 101.9948 cm^3
• Polarizability: 37.32244 Å^3
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -3.4
• Solubility (Water): 1.42e-01 g/l

DETAILS

DrugBank - DB08741

Drug information: experimental