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

C23H22BrClN4O4 — CID 135825244

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

methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825244) has the molecular formula C23H22BrClN4O4 and a molecular weight of 533.81 g/mol. Its IUPAC name is methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135825244
• Molecular Formula: C23H22BrClN4O4
• Molecular Weight: 533.81 g/mol
• Exact Mass: 532.05
• IUPAC Name: methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H22BrClN4O4/c1-4-32-18-10-15(9-17(24)21(18)33-11-14-5-7-16(25)8-6-14)20-19(22(30)31-3)13(2)28-23-26-12-27-29(20)23/h5-10,12,20H,4,11H2,1-3H3,(H,26,27,28)
• InChIKey: GAOOAIYPNVGKFB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.81
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825244) is methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)cc1.

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

The InChIKey is GAOOAIYPNVGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O4/c1-4-32-18-10-15(9-17(24)21(18)33-11-14-5-7-16(25)8-6-14)20-19(22(30)31-3)13(2)28-23-26-12-27-29(20)23/h5-10,12,20H,4,11H2,1-3H3,(H,26,27,28).

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

methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 533.81 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).