ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate

C23H24BrClFN3O4S — CID 141354143

About ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 141354143) has the molecular formula C23H24BrClFN3O4S and a molecular weight of 572.88 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 141354143
• Molecular Formula: C23H24BrClFN3O4S
• Molecular Weight: 572.88 g/mol
• Exact Mass: 571.03
• IUPAC Name: ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CBr)NC(c2nc(C(CC)C(=O)OCC)cs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H24BrClFN3O4S/c1-4-13(22(30)32-5-2)17-11-34-21(28-17)20-27-16(10-24)18(23(31)33-6-3)19(29-20)14-8-7-12(26)9-15(14)25/h7-9,11,13,19H,4-6,10H2,1-3H3,(H,27,29)
• InChIKey: HVEIMOKSDNYRQF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate (CID 141354143) is ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2nc(C(CC)C(=O)OCC)cs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is HVEIMOKSDNYRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClFN3O4S/c1-4-13(22(30)32-5-2)17-11-34-21(28-17)20-27-16(10-24)18(23(31)33-6-3)19(29-20)14-8-7-12(26)9-15(14)25/h7-9,11,13,19H,4-6,10H2,1-3H3,(H,27,29).

What are the key properties of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate?

ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 572.88 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 141354143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).