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

C28H26Cl2F2N6O4S — CID 175099098

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 175099098) has the molecular formula C28H26Cl2F2N6O4S and a molecular weight of 651.52 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)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-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 175099098
• Molecular Formula: C28H26Cl2F2N6O4S
• Molecular Weight: 651.52 g/mol
• Exact Mass: 650.11
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCN(c3nccc(C(=O)OCC)n3)CC2Cl)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C28H26Cl2F2N6O4S/c1-3-41-26(39)18-7-9-34-28(35-18)38-11-8-14(16(29)13-38)22-19(27(40)42-4-2)23(15-5-6-17(31)21(32)20(15)30)37-24(36-22)25-33-10-12-43-25/h5-7,9-10,12,14,16,23H,3-4,8,11,13H2,1-2H3,(H,36,37)
• InChIKey: WFMKZTLHAOGPAH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 118.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)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-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 175099098) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)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-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)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-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCN(c3nccc(C(=O)OCC)n3)CC2Cl)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is WFMKZTLHAOGPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F2N6O4S/c1-3-41-26(39)18-7-9-34-28(35-18)38-11-8-14(16(29)13-38)22-19(27(40)42-4-2)23(15-5-6-17(31)21(32)20(15)30)37-24(36-22)25-33-10-12-43-25/h5-7,9-10,12,14,16,23H,3-4,8,11,13H2,1-2H3,(H,36,37).

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 651.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-chloro-1-(4-ethoxycarbonylpyrimidin-2-yl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175099098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).