7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H17BrClN5O2 — CID 3323994

About 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3323994) has the molecular formula C20H17BrClN5O2 and a molecular weight of 474.75 g/mol. Its IUPAC name is 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 3323994
• Molecular Formula: C20H17BrClN5O2
• Molecular Weight: 474.75 g/mol
• Exact Mass: 473.03
• IUPAC Name: 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(Br)cc1C1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2ncnn21
• InChI: InChI=1S/C20H17BrClN5O2/c1-11-17(19(28)26-14-6-4-13(22)5-7-14)18(27-20(25-11)23-10-24-27)15-9-12(21)3-8-16(15)29-2/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25)
• InChIKey: MNOBJMIUCAPXSC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.75
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3323994) is 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(Br)cc1C1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2ncnn21.

What is the InChIKey of 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is MNOBJMIUCAPXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O2/c1-11-17(19(28)26-14-6-4-13(22)5-7-14)18(27-20(25-11)23-10-24-27)15-9-12(21)3-8-16(15)29-2/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25).

What are the key properties of 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 474.75 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3323994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).