ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

C23H20BrClFN5O2 — CID 141354183

About ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 141354183) has the molecular formula C23H20BrClFN5O2 and a molecular weight of 532.80 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 141354183
• Molecular Formula: C23H20BrClFN5O2
• Molecular Weight: 532.80 g/mol
• Exact Mass: 531.05
• IUPAC Name: ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CBr)NC(c2ncn(Cc3ccccc3)n2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H20BrClFN5O2/c1-2-33-23(32)19-18(11-24)28-22(29-20(19)16-9-8-15(26)10-17(16)25)21-27-13-31(30-21)12-14-6-4-3-5-7-14/h3-10,13,20H,2,11-12H2,1H3,(H,28,29)
• InChIKey: LPGNRQBVDXPGES-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.80
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 141354183) is ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2ncn(Cc3ccccc3)n2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is LPGNRQBVDXPGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFN5O2/c1-2-33-23(32)19-18(11-24)28-22(29-20(19)16-9-8-15(26)10-17(16)25)21-27-13-31(30-21)12-14-6-4-3-5-7-14/h3-10,13,20H,2,11-12H2,1H3,(H,28,29).

What are the key properties of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 532.80 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 141354183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).