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

C25H21BrFN7O2S — CID 155775469

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

ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155775469) has the molecular formula C25H21BrFN7O2S and a molecular weight of 582.46 g/mol. Its IUPAC name is ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 155775469
• Molecular Formula: C25H21BrFN7O2S
• Molecular Weight: 582.46 g/mol
• Exact Mass: 581.06
• IUPAC Name: ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(Cn2cc(-c3ccccc3N)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C25H21BrFN7O2S/c1-2-36-25(35)21-20(13-34-12-19(32-33-34)16-5-3-4-6-18(16)28)30-23(24-29-9-10-37-24)31-22(21)15-8-7-14(27)11-17(15)26/h3-12,22H,2,13,28H2,1H3,(H,30,31)
• InChIKey: MWROAQVKLMMUBM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 120.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155775469) is ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cc(-c3ccccc3N)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

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

The InChIKey is MWROAQVKLMMUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN7O2S/c1-2-36-25(35)21-20(13-34-12-19(32-33-34)16-5-3-4-6-18(16)28)30-23(24-29-9-10-37-24)31-22(21)15-8-7-14(27)11-17(15)26/h3-12,22H,2,13,28H2,1H3,(H,30,31).

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

ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 582.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155775469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).