methyl 6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoate

• ChemBase ID: 119783
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N2O4/c1-21-13(18)9-3-2-6-10-17-14(19)11-7-4-5-8-12(11)16-15(17)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,16,20)
• InChIKey: XQALDNLXLMRCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoate
• IUPAC Traditional name: methyl 6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoate
• Synonyms: methyl 6-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)hexanoate

Database IDs

• PubChem SID: 162107912
• PubChem CID: 16394705

CALCULATED PROPERTIES

• Acid pKa: 11.429202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6593118
• LogD (pH = 7.4): 2.6592736
• Log P: 2.6593122
• Molar Refractivity: 78.1829 cm^3
• Polarizability: 29.179121 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true