ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H31BrFN5O4S2 — CID 176903702

About ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 176903702) has the molecular formula C25H31BrFN5O4S2 and a molecular weight of 628.59 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 176903702
• Molecular Formula: C25H31BrFN5O4S2
• Molecular Weight: 628.59 g/mol
• Exact Mass: 627.10
• IUPAC Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCCS(=O)(=O)NC1CCN(CC2=C(C(=O)OCC)C(c3ccc(F)cc3Br)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C25H31BrFN5O4S2/c1-3-13-38(34,35)31-17-7-10-32(11-8-17)15-20-21(25(33)36-4-2)22(18-6-5-16(27)14-19(18)26)30-23(29-20)24-28-9-12-37-24/h5-6,9,12,14,17,22,31H,3-4,7-8,10-11,13,15H2,1-2H3,(H,29,30)
• InChIKey: AMMXJIIZDIPKCT-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 176903702) is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCCS(=O)(=O)NC1CCN(CC2=C(C(=O)OCC)C(c3ccc(F)cc3Br)N=C(c3nccs3)N2)CC1.

What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is AMMXJIIZDIPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFN5O4S2/c1-3-13-38(34,35)31-17-7-10-32(11-8-17)15-20-21(25(33)36-4-2)22(18-6-5-16(27)14-19(18)26)30-23(29-20)24-28-9-12-37-24/h5-6,9,12,14,17,22,31H,3-4,7-8,10-11,13,15H2,1-2H3,(H,29,30).

What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 628.59 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 176903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).