8-ethyl-5-oxo-2-(pyrrolidin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 104532
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N1CCCC1
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCCC1
• InChI: InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)
• InChIKey: RCIMBBZXSXFZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-5-oxo-2-(pyrrolidin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: enterol
• Synonyms: 8-Ethyl-5,8-dihydro-5-oxo-2-[1-pyrrolidinyl]pyrido[2,3-d]-pyrimidine-6-carboxylic acid; PIROMIDIC ACID

Database IDs

• CAS Number: 19562-30-2
• EC Number: 243-161-4
• PubChem SID: 162091756
• PubChem CID: 4855

CALCULATED PROPERTIES

• Acid pKa: 5.6125984
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3421059
• LogD (pH = 7.4): -0.19543672
• Log P: 1.5934879
• Molar Refractivity: 78.9698 cm^3
• Polarizability: 28.180546 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: UV1153900

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

MP Biomedicals - 02156276

(8-Ethyl-5,8-dihydro-5-oxo-2-[1-pyrrolidinyl]pyrido[2,3-d]-
pyrimidine-6-carboxylic acid)