ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C27H28ClF2N5O6S — CID 146344257

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146344257) has the molecular formula C27H28ClF2N5O6S and a molecular weight of 624.07 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]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-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146344257
• Molecular Formula: C27H28ClF2N5O6S
• Molecular Weight: 624.07 g/mol
• Exact Mass: 623.14
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C(=O)NCC(=O)N1CCC(C2=C(C(=O)OCC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C27H28ClF2N5O6S/c1-3-40-26(38)18-21(14-7-10-35(11-8-14)17(36)13-32-24(37)27(39)41-4-2)33-23(25-31-9-12-42-25)34-22(18)15-5-6-16(29)20(30)19(15)28/h5-6,9,12,14,22H,3-4,7-8,10-11,13H2,1-2H3,(H,32,37)(H,33,34)
• InChIKey: CNYRYVLIHWDLFV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.07
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]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-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146344257) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]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-[(2-ethoxy-2-oxoacetyl)amino]acetyl]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-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C(=O)NCC(=O)N1CCC(C2=C(C(=O)OCC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1.

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

The InChIKey is CNYRYVLIHWDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O6S/c1-3-40-26(38)18-21(14-7-10-35(11-8-14)17(36)13-32-24(37)27(39)41-4-2)33-23(25-31-9-12-42-25)34-22(18)15-5-6-16(29)20(30)19(15)28/h5-6,9,12,14,22H,3-4,7-8,10-11,13H2,1-2H3,(H,32,37)(H,33,34).

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 624.07 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 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-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146344257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).