2-amino-5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 221611
• Molecular Formular: C13H10N4O4
• Molecular Mass: 286.2429
• Monoisotopic Mass: 286.07020482
• SMILES: c1(c(=O)oc(cc1O)C)c1c2c(=O)[nH]c(nc2ncc1)N
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)c1ccnc2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C13H10N4O4/c1-5-4-7(18)8(12(20)21-5)6-2-3-15-10-9(6)11(19)17-13(14)16-10/h2-4,18H,1H3,(H3,14,15,16,17,19)
• InChIKey: HYAAJUVEDLMDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-5-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3H-pyrido[2,3-d]pyrimidin-4-one

Database IDs

• PubChem SID: 164277521
• PubChem CID: 25252338

CALCULATED PROPERTIES

• Acid pKa: 6.9783373
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.103569165
• LogD (pH = 7.4): -0.44312054
• Log P: 0.11777037
• Molar Refractivity: 76.5463 cm^3
• Polarizability: 26.646133 Å^3
• Polar Surface Area: 126.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds