N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)cyclopentanecarboxamide

• ChemBase ID: 159944
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: n1(c(=O)n(c(c(c1=O)NC(=O)C1CCCC1)N)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C12H18N4O3/c1-15-9(13)8(11(18)16(2)12(15)19)14-10(17)7-5-3-4-6-7/h7H,3-6,13H2,1-2H3,(H,14,17)
• InChIKey: DPULTBHBMZPYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)cyclopentanecarboxamide
• Synonyms: N-(6-Amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)cyclopentanecarboxamide; 6-Amino-5-[(cyclopentanecarbonyl)amino]-1,3-dimethyl Uracil

Database IDs

• CAS Number: 887352-43-4
• PubChem SID: 162254079
• PubChem CID: 4451962

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.348811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30551416
• LogD (pH = 7.4): -0.30536956
• Log P: -0.30536333
• Molar Refractivity: 78.3686 cm^3
• Polarizability: 25.99501 Å^3
• Polar Surface Area: 95.74 Å^2

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Crystalline Solid
• Melting Point: 264-266°C