methyl 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 562125
• Molecular Formular: C13H18N4O5
• Molecular Mass: 310.30582
• Monoisotopic Mass: 310.1277197
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H18N4O5/c1-14-9(8-10(18)15(2)12(14)20)11(19)16-4-6-17(7-5-16)13(21)22-3/h8H,4-7H2,1-3H3
• InChIKey: NGEWKQZFIWTNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperazine-1-carboxylate
• Synonyms: methyl 4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.446598
• LogD (pH = 7.4): -1.4465978
• Log P: -1.4465978
• Molar Refractivity: 76.6285 cm^3
• Polarizability: 28.71496 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.1
• LOG S: -1.83
• Polar Surface Area: 93.85 Å^2
• Rotatable Bonds: 2