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

C27H31ClF2N4O4S — CID 146344314

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-methyl-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-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146344314) has the molecular formula C27H31ClF2N4O4S and a molecular weight of 581.09 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-methyl-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-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146344314
• Molecular Formula: C27H31ClF2N4O4S
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.17
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-methyl-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)C(C)C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C27H31ClF2N4O4S/c1-6-37-25(35)18-21(15-9-11-34(14(2)13-15)26(36)38-27(3,4)5)32-23(24-31-10-12-39-24)33-22(18)16-7-8-17(29)20(30)19(16)28/h7-8,10,12,14-15,22H,6,9,11,13H2,1-5H3,(H,32,33)
• InChIKey: CSEKTBGWVHQXOC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	6.02
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-[2-methyl-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-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146344314) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-methyl-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-[2-methyl-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-[2-methyl-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)C(C)C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is CSEKTBGWVHQXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O4S/c1-6-37-25(35)18-21(15-9-11-34(14(2)13-15)26(36)38-27(3,4)5)32-23(24-31-10-12-39-24)33-22(18)16-7-8-17(29)20(30)19(16)28/h7-8,10,12,14-15,22H,6,9,11,13H2,1-5H3,(H,32,33).

What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-methyl-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-[2-methyl-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 581.09 g/mol, XLogP of 6.02, 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-[2-methyl-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 146344314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).