7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 159973
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: c12c(cc(c(n1)N)C(=O)N)c(=O)n(c(=O)n2C1CC1)CC
• Canonical SMILES: CCn1c(=O)c2cc(C(=O)N)c(nc2n(c1=O)C1CC1)N
• InChI: InChI=1S/C13H15N5O3/c1-2-17-12(20)8-5-7(10(15)19)9(14)16-11(8)18(13(17)21)6-3-4-6/h5-6H,2-4H2,1H3,(H2,14,16)(H2,15,19)
• InChIKey: HWODCHXORCTEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-amino-1-cyclopropyl-3-ethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 7-Amino-1-cyclopropyl-3-ethyl-1,2,3,4-tetrahydro-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide; 7-Amino-1-cyclopropyl-3-ethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

Database IDs

• CAS Number: 142557-61-7
• PubChem SID: 162254108
• PubChem CID: 14998470

CALCULATED PROPERTIES

• Acid pKa: 13.27325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29997945
• LogD (pH = 7.4): 0.3000192
• Log P: 0.30001917
• Molar Refractivity: 75.9974 cm^3
• Polarizability: 27.179802 Å^3
• Polar Surface Area: 122.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603690

A pyrido[2,3-d]pyrimidin-2,4(1H,3H)-dione derivative with potential use as herbicide antidote.