ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C26H29ClF2N4O4S — CID 146344558

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146344558) has the molecular formula C26H29ClF2N4O4S and a molecular weight of 567.06 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146344558
• Molecular Formula: C26H29ClF2N4O4S
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.16
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCN(C(=O)OC(C)(C)C)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C26H29ClF2N4O4S/c1-5-36-24(34)17-20(14-8-11-33(12-9-14)25(35)37-26(2,3)4)31-22(23-30-10-13-38-23)32-21(17)15-6-7-16(28)19(29)18(15)27/h6-7,10,13-14,21H,5,8-9,11-12H2,1-4H3,(H,31,32)
• InChIKey: GHRFYNADIMFVSJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146344558) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCN(C(=O)OC(C)(C)C)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is GHRFYNADIMFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O4S/c1-5-36-24(34)17-20(14-8-11-33(12-9-14)25(35)37-26(2,3)4)31-22(23-30-10-13-38-23)32-21(17)15-6-7-16(28)19(29)18(15)27/h6-7,10,13-14,21H,5,8-9,11-12H2,1-4H3,(H,31,32).

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 567.06 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146344558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).