4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C28H27ClF2N4O5S — CID 146344166

About 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146344166) has the molecular formula C28H27ClF2N4O5S and a molecular weight of 605.06 g/mol. Its IUPAC name is 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 146344166
• Molecular Formula: C28H27ClF2N4O5S
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.14
• IUPAC Name: 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CCOC(=O)Cc1nc(C2CCC(C3=C(C(=O)O)C(c4ccc(F)c(F)c4Cl)N=C(c4nccs4)N3)CC2)oc1C
• InChI: InChI=1S/C28H27ClF2N4O5S/c1-3-39-19(36)12-18-13(2)40-26(33-18)15-6-4-14(5-7-15)23-20(28(37)38)24(16-8-9-17(30)22(31)21(16)29)35-25(34-23)27-32-10-11-41-27/h8-11,14-15,24H,3-7,12H2,1-2H3,(H,34,35)(H,37,38)
• InChIKey: BADLPUMGAMDZRJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	5.88
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 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146344166) is 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CCOC(=O)Cc1nc(C2CCC(C3=C(C(=O)O)C(c4ccc(F)c(F)c4Cl)N=C(c4nccs4)N3)CC2)oc1C.

What is the InChIKey of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is BADLPUMGAMDZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O5S/c1-3-39-19(36)12-18-13(2)40-26(33-18)15-6-4-14(5-7-15)23-20(28(37)38)24(16-8-9-17(30)22(31)21(16)29)35-25(34-23)27-32-10-11-41-27/h8-11,14-15,24H,3-7,12H2,1-2H3,(H,34,35)(H,37,38).

What are the key properties of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 605.06 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[4-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146344166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).