methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H35ClFN5O7S2 — CID 146591205

About methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591205) has the molecular formula C28H35ClFN5O7S2 and a molecular weight of 672.20 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146591205
• Molecular Formula: C28H35ClFN5O7S2
• Molecular Weight: 672.20 g/mol
• Exact Mass: 671.17
• IUPAC Name: methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCCN(C(=O)OC(C)(C)C)S(=O)(=O)N1CCC(C2=C(C(=O)OC)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C28H35ClFN5O7S2/c1-28(2,3)42-27(37)35(13-14-40-4)44(38,39)34-11-8-17(9-12-34)22-21(26(36)41-5)23(19-7-6-18(30)16-20(19)29)33-24(32-22)25-31-10-15-43-25/h6-7,10,15-17,23H,8-9,11-14H2,1-5H3,(H,32,33)
• InChIKey: VITLRYILLSHHSQ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 139.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.20
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146591205) is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COCCN(C(=O)OC(C)(C)C)S(=O)(=O)N1CCC(C2=C(C(=O)OC)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1.

What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is VITLRYILLSHHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O7S2/c1-28(2,3)42-27(37)35(13-14-40-4)44(38,39)34-11-8-17(9-12-34)22-21(26(36)41-5)23(19-7-6-18(30)16-20(19)29)33-24(32-22)25-31-10-15-43-25/h6-7,10,15-17,23H,8-9,11-14H2,1-5H3,(H,32,33).

What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 672.20 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).