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

• ChemBase ID: 114911
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(cn2)CCC)N)C)C
• Canonical SMILES: CCCc1cnc2c(c1N)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H16N4O2/c1-4-5-7-6-14-10-8(9(7)13)11(17)16(3)12(18)15(10)2/h6H,4-5H2,1-3H3,(H2,13,14)
• InChIKey: NYJPEHDBTRRKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dimethyl-6-propyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-amino-1,3-dimethyl-6-propylpyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 5-amino-1,3-dimethyl-6-propylpyrido[2,3-{d}]pyrimidine-2,4(1{H},3{H})-dione

Database IDs

• MDL Number: MFCD16652788
• PubChem SID: 162099785
• PubChem CID: 33676481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1555692
• LogD (pH = 7.4): 1.430046
• Log P: 1.4351076
• Molar Refractivity: 68.8889 cm^3
• Polarizability: 24.89473 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.032

Product Information

• Purity: 95+%