7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28BrN5O3 — CID 135660861

About 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660861) has the molecular formula C29H28BrN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660861
• Molecular Formula: C29H28BrN5O3
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.14
• IUPAC Name: 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C29H28BrN5O3/c1-17-6-5-7-23(18(17)2)34-28(36)26-19(3)33-29-31-16-32-35(29)27(26)21-10-13-24(25(14-21)37-4)38-15-20-8-11-22(30)12-9-20/h5-14,16,27H,15H2,1-4H3,(H,34,36)(H,31,32,33)
• InChIKey: CQYNIUBKGQLPQI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660861) is 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is CQYNIUBKGQLPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O3/c1-17-6-5-7-23(18(17)2)34-28(36)26-19(3)33-29-31-16-32-35(29)27(26)21-10-13-24(25(14-21)37-4)38-15-20-8-11-22(30)12-9-20/h5-14,16,27H,15H2,1-4H3,(H,34,36)(H,31,32,33).

What are the key properties of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 574.48 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).