3-methyl-1-propyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione

• ChemBase ID: 233024
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c12n(c(=O)n(c(=O)c1C(=O)CN2)C)CCC
• Canonical SMILES: CCCn1c2NCC(=O)c2c(=O)n(c1=O)C
• InChI: InChI=1S/C10H13N3O3/c1-3-4-13-8-7(6(14)5-11-8)9(15)12(2)10(13)16/h11H,3-5H2,1-2H3
• InChIKey: HQMFMPQQIZVRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
• IUPAC Traditional name: 3-methyl-1-propyl-6H,7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
• Synonyms: 3-methyl-1-propyl-6,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,5(3H)-trione

Database IDs

• MDL Number: MFCD06654965
• PubChem SID: 164288934
• PubChem CID: 3864782

CALCULATED PROPERTIES

• Acid pKa: 5.7047772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18928546
• LogD (pH = 7.4): -1.6544966
• Log P: 0.020970164
• Molar Refractivity: 65.8122 cm^3
• Polarizability: 21.186441 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.918

Product Information

• Purity: 95%