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

• ChemBase ID: 282029
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)N)C
• Canonical SMILES: Nc1cnc2c(c1)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H8N4O2/c1-12-6-5(2-4(9)3-10-6)7(13)11-8(12)14/h2-3H,9H2,1H3,(H,11,13,14)
• InChIKey: BSYOOWXZWXXVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11918015
• PubChem SID: 180667560
• PubChem CID: 47003666

CALCULATED PROPERTIES

• Acid pKa: 9.339034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8412259
• LogD (pH = 7.4): -0.84603965
• Log P: -0.8411272
• Molar Refractivity: 49.749 cm^3
• Polarizability: 17.67152 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%