2,4-dioxo-1,3-dipropyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride

• ChemBase ID: 277311
• Molecular Formular: C13H16ClN3O4S
• Molecular Mass: 345.80184
• Monoisotopic Mass: 345.05500469
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Cl)cn2)CCC)CCC
• Canonical SMILES: CCCn1c(=O)c2cc(cnc2n(c1=O)CCC)S(=O)(=O)Cl
• InChI: InChI=1S/C13H16ClN3O4S/c1-3-5-16-11-10(7-9(8-15-11)22(14,20)21)12(18)17(6-4-2)13(16)19/h7-8H,3-6H2,1-2H3
• InChIKey: WQZJTPRJFQFOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1,3-dipropyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• IUPAC Traditional name: 2,4-dioxo-1,3-dipropylpyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• Synonyms: 2,4-dioxo-1,3-dipropyl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686414
• PubChem SID: 164333221
• PubChem CID: 54594604

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9164386
• LogD (pH = 7.4): 1.9164386
• Log P: 1.9164386
• Molar Refractivity: 82.6847 cm^3
• Polarizability: 31.844984 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%