2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

C25H22ClFN4O5S — CID 146344329

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

2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 146344329) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 146344329
• Molecular Formula: C25H22ClFN4O5S
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCC(c3nc(C(=O)O)co3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
• InChI: InChI=1S/C25H22ClFN4O5S/c1-35-25(34)17-19(12-5-7-13(8-6-12)22-29-16(11-36-22)24(32)33)30-21(23-28-9-10-37-23)31-20(17)14-3-2-4-15(27)18(14)26/h2-4,9-13,20H,5-8H2,1H3,(H,30,31)(H,32,33)
• InChIKey: HYCLQUOZBFITEU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (CID 146344329) is 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is COC(=O)C1=C(C2CCC(c3nc(C(=O)O)co3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.

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

The InChIKey is HYCLQUOZBFITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c1-35-25(34)17-19(12-5-7-13(8-6-12)22-29-16(11-36-22)24(32)33)30-21(23-28-9-10-37-23)31-20(17)14-3-2-4-15(27)18(14)26/h2-4,9-13,20H,5-8H2,1H3,(H,30,31)(H,32,33).

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

2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 544.99 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 146344329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).