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

C29H27BrClN5O4 — CID 135661132

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661132) has the molecular formula C29H27BrClN5O4 and a molecular weight of 624.92 g/mol. Its IUPAC name is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661132
• Molecular Formula: C29H27BrClN5O4
• Molecular Weight: 624.92 g/mol
• Exact Mass: 623.09
• IUPAC Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C29H27BrClN5O4/c1-4-39-23-8-6-5-7-22(23)35-28(37)25-17(2)34-29-32-16-33-36(29)26(25)19-13-21(30)27(24(14-19)38-3)40-15-18-9-11-20(31)12-10-18/h5-14,16,26H,4,15H2,1-3H3,(H,35,37)(H,32,33,34)
• InChIKey: MOUUFMQUDRAIIW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.92
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661132) is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1.

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

The InChIKey is MOUUFMQUDRAIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN5O4/c1-4-39-23-8-6-5-7-22(23)35-28(37)25-17(2)34-29-32-16-33-36(29)26(25)19-13-21(30)27(24(14-19)38-3)40-15-18-9-11-20(31)12-10-18/h5-14,16,26H,4,15H2,1-3H3,(H,35,37)(H,32,33,34).

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 624.92 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).