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

• ChemBase ID: 297223
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: Cn1c2c(cc([nH]2)C(=O)OC)c(=O)n(c1=O)C
• Canonical SMILES: COC(=O)c1cc2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H11N3O4/c1-12-7-5(8(14)13(2)10(12)16)4-6(11-7)9(15)17-3/h4,11H,1-3H3
• InChIKey: YIVKAWYINYLRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 1,3-dimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Methyl 1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate; 1,3-二甲基-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: 119350-50-4
• MDL Number: MFCD11655628
• PubChem SID: 180682754
• PubChem CID: 14268718

CALCULATED PROPERTIES

• Acid pKa: 9.99632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07266923
• LogD (pH = 7.4): -0.07362108
• Log P: -0.07265708
• Molar Refractivity: 57.7036 cm^3
• Polarizability: 21.472977 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282-285°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%