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

C22H24ClFN4O4S2 — CID 146590984

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

4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146590984) has the molecular formula C22H24ClFN4O4S2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 146590984
• Molecular Formula: C22H24ClFN4O4S2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.09
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CN(C1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C22H24ClFN4O4S2/c1-28(34(2,31)32)14-6-3-12(4-7-14)18-17(22(29)30)19(15-8-5-13(24)11-16(15)23)27-20(26-18)21-25-9-10-33-21/h5,8-12,14,19H,3-4,6-7H2,1-2H3,(H,26,27)(H,29,30)
• InChIKey: QFAZFYRPQYBABC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146590984) is 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CN(C1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1)S(C)(=O)=O.

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

The InChIKey is QFAZFYRPQYBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S2/c1-28(34(2,31)32)14-6-3-12(4-7-14)18-17(22(29)30)19(15-8-5-13(24)11-16(15)23)27-20(26-18)21-25-9-10-33-21/h5,8-12,14,19H,3-4,6-7H2,1-2H3,(H,26,27)(H,29,30).

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

4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 527.04 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146590984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).