4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C24H25ClF2N4O6S2 — CID 150292653

About 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 150292653) has the molecular formula C24H25ClF2N4O6S2 and a molecular weight of 603.07 g/mol. Its IUPAC name is 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 150292653
• Molecular Formula: C24H25ClF2N4O6S2
• Molecular Weight: 603.07 g/mol
• Exact Mass: 602.09
• IUPAC Name: 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CCOC(=O)CNS(=O)(=O)C1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C24H25ClF2N4O6S2/c1-2-37-16(32)11-29-39(35,36)13-5-3-12(4-6-13)20-17(24(33)34)21(14-7-8-15(26)19(27)18(14)25)31-22(30-20)23-28-9-10-38-23/h7-10,12-13,21,29H,2-6,11H2,1H3,(H,30,31)(H,33,34)
• InChIKey: GHXLELCKLKYGFG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 147.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.07
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 150292653) is 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CCOC(=O)CNS(=O)(=O)C1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1.

What is the InChIKey of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is GHXLELCKLKYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O6S2/c1-2-37-16(32)11-29-39(35,36)13-5-3-12(4-6-13)20-17(24(33)34)21(14-7-8-15(26)19(27)18(14)25)31-22(30-20)23-28-9-10-38-23/h7-10,12-13,21,29H,2-6,11H2,1H3,(H,30,31)(H,33,34).

What are the key properties of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 603.07 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 150292653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).