(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

• ChemBase ID: 6246
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: [C@H]1(NC2=C(C(=N1)N)C[C@H](CC2)CN(c1cc(c(c(c1)OC)OC)OC)C)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)N(C[C@H]1CCC2=C(C1)C(=N[C@@H](N2)N)N)C
• InChI: InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
• InChIKey: JJWPLCQODKLEHY-JEOXALJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
• IUPAC Traditional name: (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
• Synonyms: (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

Database IDs

• PubChem SID: 99445113; 160969671
• PubChem CID: 46937168

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.87504417
• LogD (pH = 7.4): 0.6786797
• Log P: 0.9952325
• Molar Refractivity: 106.3332 cm^3
• Polarizability: 40.27853 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -3.2
• Solubility (Water): 2.37e-01 g/l

DETAILS

DrugBank - DB08642

Drug information: experimental