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

• ChemBase ID: 297281
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: COCCn1c(cc2c1n(c(=O)n(c2=O)C)C)C(=O)OC
• Canonical SMILES: COCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)OC
• InChI: InChI=1S/C13H17N3O5/c1-14-10-8(11(17)15(2)13(14)19)7-9(12(18)21-4)16(10)5-6-20-3/h7H,5-6H2,1-4H3
• InChIKey: UVJUOKXNOJIJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(2-methoxyethyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-(2-methoxyethyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Methyl 7-(2-methoxyethyl)-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate; 7-(2-甲氧基乙基)-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: 1086386-34-6
• MDL Number: MFCD11655630
• PubChem SID: 180682812
• PubChem CID: 46741423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10404348
• LogD (pH = 7.4): 0.10404348
• Log P: 0.10404348
• Molar Refractivity: 73.6438 cm^3
• Polarizability: 27.605015 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%