benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H23BrCl2N4O4 — CID 135825168

About benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825168) has the molecular formula C28H23BrCl2N4O4 and a molecular weight of 630.33 g/mol. Its IUPAC name is benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135825168
• Molecular Formula: C28H23BrCl2N4O4
• Molecular Weight: 630.33 g/mol
• Exact Mass: 628.03
• IUPAC Name: benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H23BrCl2N4O4/c1-16-24(27(36)39-13-17-6-4-3-5-7-17)25(35-28(34-16)32-15-33-35)19-10-21(29)26(23(11-19)37-2)38-14-18-8-9-20(30)12-22(18)31/h3-12,15,25H,13-14H2,1-2H3,(H,32,33,34)
• InChIKey: AMAAFHVCSPBPGI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.33
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825168) is benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is AMAAFHVCSPBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrCl2N4O4/c1-16-24(27(36)39-13-17-6-4-3-5-7-17)25(35-28(34-16)32-15-33-35)19-10-21(29)26(23(11-19)37-2)38-14-18-8-9-20(30)12-22(18)31/h3-12,15,25H,13-14H2,1-2H3,(H,32,33,34).

What are the key properties of benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 630.33 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).