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

C26H24ClFN4O5S — CID 166016386

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

2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166016386) has the molecular formula C26H24ClFN4O5S and a molecular weight of 559.02 g/mol. Its IUPAC name is 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 166016386
• Molecular Formula: C26H24ClFN4O5S
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.11
• IUPAC Name: 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid
• SMILES: COC(=O)C1=C([C@@H]2CCC[C@@H](c3nc(C(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H24ClFN4O5S/c1-36-26(35)19-20(13-3-2-4-14(6-5-13)23-30-18(12-37-23)25(33)34)31-22(24-29-9-10-38-24)32-21(19)16-8-7-15(28)11-17(16)27/h7-14,21H,2-6H2,1H3,(H,31,32)(H,33,34)/t13-,14-,21?/m1/s1
• InChIKey: NAVPEVZNBQBCKA-LYWAUEGTSA-N
• XLogP: 5.50
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid (CID 166016386) is 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid is COC(=O)C1=C([C@@H]2CCC[C@@H](c3nc(C(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

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

The InChIKey is NAVPEVZNBQBCKA-LYWAUEGTSA-N. The full InChI is InChI=1S/C26H24ClFN4O5S/c1-36-26(35)19-20(13-3-2-4-14(6-5-13)23-30-18(12-37-23)25(33)34)31-22(24-29-9-10-38-24)32-21(19)16-8-7-15(28)11-17(16)27/h7-14,21H,2-6H2,1H3,(H,31,32)(H,33,34)/t13-,14-,21?/m1/s1.

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

2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 559.02 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166016386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).