ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 58623
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1c(nc2c(c1C(=O)OCC)c(=O)[nH]c(=O)n2C)C1CC1
• Canonical SMILES: CCOC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)C1CC1
• InChI: InChI=1S/C14H15N3O4/c1-3-21-13(19)8-6-9(7-4-5-7)15-11-10(8)12(18)16-14(20)17(11)2/h6-7H,3-5H2,1-2H3,(H,16,18,20)
• InChIKey: HAQNRMKBCZSDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
• Synonyms: Ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD15146545
• PubChem SID: 162063386
• PubChem CID: 46318402

CALCULATED PROPERTIES

• Acid pKa: 8.865165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2590628
• LogD (pH = 7.4): 1.2447884
• Log P: 1.25925
• Molar Refractivity: 73.8132 cm^3
• Polarizability: 27.527369 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false