1,3,7-trimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 263844
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: n1(c2c(c(=O)n(c1=O)C)ccn2C)C
• Canonical SMILES: O=c1n(C)c2n(C)ccc2c(=O)n1C
• InChI: InChI=1S/C9H11N3O2/c1-10-5-4-6-7(10)11(2)9(14)12(3)8(6)13/h4-5H,1-3H3
• InChIKey: JPHOYQBYTMQUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1,3,7-trimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
• Synonyms: 1,3,7-trimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD01686844
• PubChem SID: 164319754
• PubChem CID: 217949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2275409
• LogD (pH = 7.4): 0.2275409
• Log P: 0.2275409
• Molar Refractivity: 50.6975 cm^3
• Polarizability: 18.694555 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.542

Product Information

• Purity: 95%