methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

C28H34F2N6O7S — CID 18727046

About methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727046) has the molecular formula C28H34F2N6O7S and a molecular weight of 636.68 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 18727046
• Molecular Formula: C28H34F2N6O7S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.22
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(N)(=O)=O)CC2)C(=O)N1
• InChI: InChI=1S/C28H34F2N6O7S/c1-42-16-21-24(26(37)43-2)25(17-7-8-19(29)20(30)15-17)36(28(39)34-21)27(38)33-12-11-32-18-9-13-35(14-10-18)22-5-3-4-6-23(22)44(31,40)41/h3-8,15,18,25,32H,9-14,16H2,1-2H3,(H,33,38)(H,34,39)(H2,31,40,41)
• InChIKey: DURSKIHWOJCRLW-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 18727046) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(N)(=O)=O)CC2)C(=O)N1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is DURSKIHWOJCRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O7S/c1-42-16-21-24(26(37)43-2)25(17-7-8-19(29)20(30)15-17)36(28(39)34-21)27(38)33-12-11-32-18-9-13-35(14-10-18)22-5-3-4-6-23(22)44(31,40)41/h3-8,15,18,25,32H,9-14,16H2,1-2H3,(H,33,38)(H,34,39)(H2,31,40,41).

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 636.68 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[2-[[1-(2-sulfamoylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).