methyl 7-butyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 297269
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: CCCCn1c(cc2c1n(c(=O)n(c2=O)C)C)C(=O)OC
• Canonical SMILES: CCCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)OC
• InChI: InChI=1S/C14H19N3O4/c1-5-6-7-17-10(13(19)21-4)8-9-11(17)15(2)14(20)16(3)12(9)18/h8H,5-7H2,1-4H3
• InChIKey: QQEWJHWLPWGQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-butyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-butyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Methyl 7-n-butyl-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate; 7-正丁基-13-二甲基-2,4-二氧-2,3,4,7-四氢-1H-吡咯并[2,3-d]嘧啶-6-羧酸甲酯

Database IDs

• CAS Number: 1086386-32-4
• MDL Number: MFCD11655629
• PubChem SID: 180682800
• PubChem CID: 46741422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.474918
• LogD (pH = 7.4): 1.474918
• Log P: 1.474918
• Molar Refractivity: 76.4739 cm^3
• Polarizability: 28.678854 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%