4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C23H23ClFN5O4S2 — CID 146591197

About 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146591197) has the molecular formula C23H23ClFN5O4S2 and a molecular weight of 552.05 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 146591197
• Molecular Formula: C23H23ClFN5O4S2
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.09
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: N#CCCS(=O)(=O)NC1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C23H23ClFN5O4S2/c24-17-12-14(25)4-7-16(17)20-18(23(31)32)19(28-21(29-20)22-27-9-10-35-22)13-2-5-15(6-3-13)30-36(33,34)11-1-8-26/h4,7,9-10,12-13,15,20,30H,1-3,5-6,11H2,(H,28,29)(H,31,32)
• InChIKey: OXDOTOSMVZUSCT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146591197) is 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

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

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is N#CCCS(=O)(=O)NC1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1.

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

The InChIKey is OXDOTOSMVZUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S2/c24-17-12-14(25)4-7-16(17)20-18(23(31)32)19(28-21(29-20)22-27-9-10-35-22)13-2-5-15(6-3-13)30-36(33,34)11-1-8-26/h4,7,9-10,12-13,15,20,30H,1-3,5-6,11H2,(H,28,29)(H,31,32).

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

4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 552.05 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146591197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).