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

C24H23ClF2N6O4S2 — CID 137394018

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137394018) has the molecular formula C24H23ClF2N6O4S2 and a molecular weight of 597.07 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)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-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137394018
• Molecular Formula: C24H23ClF2N6O4S2
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.09
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C24H23ClF2N6O4S2/c1-2-37-24(34)17-20(13-5-8-33(9-6-13)39(35,36)14-11-29-30-12-14)31-22(23-28-7-10-38-23)32-21(17)15-3-4-16(26)19(27)18(15)25/h3-4,7,10-13,21H,2,5-6,8-9H2,1H3,(H,29,30)(H,31,32)
• InChIKey: WMUFOTISENDDJE-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1H-pyrazol-4-ylsulfonyl)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-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137394018) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)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-(1H-pyrazol-4-ylsulfonyl)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-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is WMUFOTISENDDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O4S2/c1-2-37-24(34)17-20(13-5-8-33(9-6-13)39(35,36)14-11-29-30-12-14)31-22(23-28-7-10-38-23)32-21(17)15-3-4-16(26)19(27)18(15)25/h3-4,7,10-13,21H,2,5-6,8-9H2,1H3,(H,29,30)(H,31,32).

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

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 597.07 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137394018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).