methyl 2-[6-oxo-2-(pyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-yl]acetate

• ChemBase ID: 123572
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: N1C(=NCC(C1=O)CC(=O)OC)N1CCCC1
• Canonical SMILES: COC(=O)CC1CN=C(NC1=O)N1CCCC1
• InChI: InChI=1S/C11H17N3O3/c1-17-9(15)6-8-7-12-11(13-10(8)16)14-4-2-3-5-14/h8H,2-7H2,1H3,(H,12,13,16)
• InChIKey: JIKVSDQTJPHTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[6-oxo-2-(pyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-yl]acetate
• IUPAC Traditional name: methyl 2-[4-oxo-2-(pyrrolidin-1-yl)-5,6-dihydro-3H-pyrimidin-5-yl]acetate
• Synonyms: methyl 2-(6-oxo-2-(pyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-yl)acetate

Database IDs

• PubChem SID: 162217925
• PubChem CID: 43841299

CALCULATED PROPERTIES

• Acid pKa: 13.286358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0235908
• LogD (pH = 7.4): -0.59934825
• Log P: -0.38478938
• Molar Refractivity: 61.145 cm^3
• Polarizability: 23.457825 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true