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

C78H70Cl3F5N12O15S3 — CID 159152507

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

2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 159152507) has the molecular formula C78H70Cl3F5N12O15S3 and a molecular weight of 1713.04 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid
• PubChem CID: 159152507
• Molecular Formula: C78H70Cl3F5N12O15S3
• Molecular Weight: 1713.04 g/mol
• Exact Mass: 1710.32
• IUPAC Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid
• SMILES: CCOC(=O)C1=C(C2CCC(c3nc(C(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCC(c3nc(CC(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCC(c3nc(CC(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/2C26H23ClF2N4O5S.C26H24ClFN4O5S/c1-37-26(36)18-21(12-2-4-13(5-3-12)24-31-14(11-38-24)10-17(34)35)32-23(25-30-8-9-39-25)33-22(18)15-6-7-16(28)20(29)19(15)27;1-2-37-26(36)17-20(12-3-5-13(6-4-12)23-31-16(11-38-23)25(34)35)32-22(24-30-9-10-39-24)33-21(17)14-7-8-15(28)19(29)18(14)27;1-36-26(35)20-21(13-2-4-14(5-3-13)24-30-16(12-37-24)11-19(33)34)31-23(25-29-8-9-38-25)32-22(20)17-7-6-15(28)10-18(17)27/h6-9,11-13,22H,2-5,10H2,1H3,(H,32,33)(H,34,35);7-13,21H,2-6H2,1H3,(H,32,33)(H,34,35);6-10,12-14,22H,2-5,11H2,1H3,(H,31,32)(H,33,34)
• InChIKey: KJMDSUHOEZNIBE-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 380.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.04
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid (CID 159152507) is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid is CCOC(=O)C1=C(C2CCC(c3nc(C(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCC(c3nc(CC(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCC(c3nc(CC(=O)O)co3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

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

The InChIKey is KJMDSUHOEZNIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23ClF2N4O5S.C26H24ClFN4O5S/c1-37-26(36)18-21(12-2-4-13(5-3-12)24-31-14(11-38-24)10-17(34)35)32-23(25-30-8-9-39-25)33-22(18)15-6-7-16(28)20(29)19(15)27;1-2-37-26(36)17-20(12-3-5-13(6-4-12)23-31-16(11-38-23)25(34)35)32-22(24-30-9-10-39-24)33-21(17)14-7-8-15(28)19(29)18(14)27;1-36-26(35)20-21(13-2-4-14(5-3-13)24-30-16(12-37-24)11-19(33)34)31-23(25-29-8-9-38-25)32-22(20)17-7-6-15(28)10-18(17)27/h6-9,11-13,22H,2-5,10H2,1H3,(H,32,33)(H,34,35);7-13,21H,2-6H2,1H3,(H,32,33)(H,34,35);6-10,12-14,22H,2-5,11H2,1H3,(H,31,32)(H,33,34).

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

2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 1713.04 g/mol, XLogP of 15.87, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid;2-[2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 159152507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).