N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide

• ChemBase ID: 4712
• Molecular Formular: C20H26N6O3
• Molecular Mass: 398.45884
• Monoisotopic Mass: 398.20663872
• SMILES: c1(nc(nc(c1c1ccc2c(c1)N(C(=O)C(O2)(C)C)CCNC(=O)C)CC)N)N
• Canonical SMILES: CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(O2)(C)C)N
• InChI: InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
• InChIKey: GBXSOZDYCSBLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl}acetamide
• Synonyms: N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE

Database IDs

• PubChem SID: 160968144; 99443530
• PubChem CID: 6914627

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180011
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9630468
• LogD (pH = 7.4): 0.29732633
• Log P: 0.8130856
• Molar Refractivity: 111.221 cm^3
• Polarizability: 42.45285 Å^3
• Polar Surface Area: 136.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -3.24
• Solubility (Water): 2.32e-01 g/l

DETAILS

DrugBank - DB07059

Drug information: experimental