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

C26H26ClFN4O5S — CID 146344318

About 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-2-methyl-3H-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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid (PubChem CID 146344318) has the molecular formula C26H26ClFN4O5S and a molecular weight of 561.04 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]-2-methyl-3H-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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid
• PubChem CID: 146344318
• Molecular Formula: C26H26ClFN4O5S
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.13
• IUPAC Name: 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-2-methyl-3H-1,3-oxazole-4-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCC(C3(C)NC(C(=O)O)=CO3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
• InChI: InChI=1S/C26H26ClFN4O5S/c1-26(32-17(12-37-26)24(33)34)14-8-6-13(7-9-14)20-18(25(35)36-2)21(15-4-3-5-16(28)19(15)27)31-22(30-20)23-29-10-11-38-23/h3-5,10-14,21,32H,6-9H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: YAFBPLJWGJKYDY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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]-2-methyl-3H-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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid (CID 146344318) is 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-2-methyl-3H-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]-2-methyl-3H-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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid is COC(=O)C1=C(C2CCC(C3(C)NC(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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid?

The InChIKey is YAFBPLJWGJKYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O5S/c1-26(32-17(12-37-26)24(33)34)14-8-6-13(7-9-14)20-18(25(35)36-2)21(15-4-3-5-16(28)19(15)27)31-22(30-20)23-29-10-11-38-23/h3-5,10-14,21,32H,6-9H2,1-2H3,(H,30,31)(H,33,34).

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]-2-methyl-3H-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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid has a molecular weight of 561.04 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 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]-2-methyl-3H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 146344318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).