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

C25H21ClF2N4O5S — CID 146344197

About 2-[4-[4-(2-chloro-3,4-difluorophenyl)-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-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 146344197) has the molecular formula C25H21ClF2N4O5S and a molecular weight of 562.98 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-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-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 146344197
• Molecular Formula: C25H21ClF2N4O5S
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.09
• IUPAC Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-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)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C25H21ClF2N4O5S/c1-36-25(35)16-19(11-2-4-12(5-3-11)22-30-15(10-37-22)24(33)34)31-21(23-29-8-9-38-23)32-20(16)13-6-7-14(27)18(28)17(13)26/h6-12,20H,2-5H2,1H3,(H,31,32)(H,33,34)
• InChIKey: FMNHULMHHZMWIV-UHFFFAOYSA-N
• XLogP: 5.25
• 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	562.98
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-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-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (CID 146344197) is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-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-3,4-difluorophenyl)-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-3,4-difluorophenyl)-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)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is FMNHULMHHZMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O5S/c1-36-25(35)16-19(11-2-4-12(5-3-11)22-30-15(10-37-22)24(33)34)31-21(23-29-8-9-38-23)32-20(16)13-6-7-14(27)18(28)17(13)26/h6-12,20H,2-5H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-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-3,4-difluorophenyl)-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 562.98 g/mol, XLogP of 5.25, 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-3,4-difluorophenyl)-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 146344197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).