4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine

C28H33F2N6O7S- — CID 57091371

About 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine

4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine (PubChem CID 57091371) has the molecular formula C28H33F2N6O7S- and a molecular weight of 635.67 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine
• PubChem CID: 57091371
• Molecular Formula: C28H33F2N6O7S-
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.21
• IUPAC Name: 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine
• SMILES: COCC1=NC(=O)N(C(=O)NCCNC2CCN(c3ccccc3NS(=O)[O-])CC2)C(c2ccc(F)c(F)c2)C1C(=O)OC
• InChI: InChI=1S/C28H34F2N6O7S/c1-42-16-22-24(26(37)43-2)25(17-7-8-19(29)20(30)15-17)36(28(39)33-22)27(38)32-12-11-31-18-9-13-35(14-10-18)23-6-4-3-5-21(23)34-44(40)41/h3-8,15,18,24-25,31,34H,9-14,16H2,1-2H3,(H,32,38)(H,40,41)/p-1
• InChIKey: RQAVUBPOSXWKBN-UHFFFAOYSA-M
• XLogP: 2.49
• TPSA: 164.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine (CID 57091371) is 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine.

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

The canonical SMILES for 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine is COCC1=NC(=O)N(C(=O)NCCNC2CCN(c3ccccc3NS(=O)[O-])CC2)C(c2ccc(F)c(F)c2)C1C(=O)OC.

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

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

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

4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine has a molecular weight of 635.67 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine is sourced from PubChem (CID 57091371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).