6-amino-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 251993
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n1(c(=O)n(c2c(c1=O)cc(cn2)N)C)C
• Canonical SMILES: Nc1cnc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C9H10N4O2/c1-12-7-6(3-5(10)4-11-7)8(14)13(2)9(12)15/h3-4H,10H2,1-2H3
• InChIKey: QMVIEYMSZVOYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 6-amino-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 112734-89-1
• MDL Number: MFCD07843127
• PubChem SID: 164307903
• PubChem CID: 8934584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6174862
• LogD (pH = 7.4): -0.6174516
• Log P: -0.61745113
• Molar Refractivity: 54.6457 cm^3
• Polarizability: 19.491589 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%