methyl (1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylate

• ChemBase ID: 59884
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@H]1CC[C@H](C(=O)OC)CC1
• Canonical SMILES: COC(=O)[C@@H]1CC[C@H](CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N2O4/c1-23-16(21)12-8-6-11(7-9-12)10-19-15(20)13-4-2-3-5-14(13)18-17(19)22/h2-5,11-12H,6-10H2,1H3,(H,18,22)/t11-,12-
• InChIKey: YIOZSDQZKFERKL-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (1r,4r)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate
• Synonyms: Methyl trans-4-[(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]cyclohexanecarboxylate

Database IDs

• MDL Number: MFCD18064673
• PubChem SID: 162064647
• PubChem CID: 16394956

CALCULATED PROPERTIES

• Acid pKa: 11.428076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.103545
• LogD (pH = 7.4): 3.1035068
• Log P: 3.1035454
• Molar Refractivity: 85.4268 cm^3
• Polarizability: 32.126682 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false