7-amino-1,3-dimethyl-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione

• ChemBase ID: 231507
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12c(c(=O)n(c(=O)n1C)C)c(=O)cc([nH]2)N
• Canonical SMILES: Nc1cc(=O)c2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C9H10N4O3/c1-12-7-6(4(14)3-5(10)11-7)8(15)13(2)9(12)16/h3H,1-2H3,(H3,10,11,14)
• InChIKey: QYKJAKMJYFUJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,3-dimethyl-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione
• IUPAC Traditional name: 7-amino-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,5-trione
• Synonyms: 7-Amino-1,3-dimethyl-1H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione

Database IDs

• CAS Number: 117525-95-8
• MDL Number: MFCD03984497
• PubChem SID: 164287417
• PubChem CID: 389793

CALCULATED PROPERTIES

• Acid pKa: 7.777601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0318062
• LogD (pH = 7.4): -1.1687481
• Log P: -0.9967967
• Molar Refractivity: 74.3988 cm^3
• Polarizability: 20.281363 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): -2.778

Product Information

• Purity: 95%