ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C26H23ClF2N4O4S2 — CID 153450141

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 153450141) has the molecular formula C26H23ClF2N4O4S2 and a molecular weight of 593.08 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 153450141
• Molecular Formula: C26H23ClF2N4O4S2
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.08
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCC(c3nc(OC=O)cs3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C26H23ClF2N4O4S2/c1-2-36-26(35)18-21(13-3-5-14(6-4-13)24-31-17(11-39-24)37-12-34)32-23(25-30-9-10-38-25)33-22(18)15-7-8-16(28)20(29)19(15)27/h7-14,22H,2-6H2,1H3,(H,32,33)
• InChIKey: IJJCYAKZAQZPOJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 102.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 153450141) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCC(c3nc(OC=O)cs3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IJJCYAKZAQZPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O4S2/c1-2-36-26(35)18-21(13-3-5-14(6-4-13)24-31-17(11-39-24)37-12-34)32-23(25-30-9-10-38-25)33-22(18)15-7-8-16(28)20(29)19(15)27/h7-14,22H,2-6H2,1H3,(H,32,33).

What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 593.08 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 153450141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).