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

C27H24ClN5O3 — CID 135825898

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

7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135825898) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135825898
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C27H24ClN5O3/c1-17-24(26(34)32-22-8-3-4-9-23(22)35-2)25(33-27(31-17)29-16-30-33)19-6-5-7-21(14-19)36-15-18-10-12-20(28)13-11-18/h3-14,16,25H,15H2,1-2H3,(H,32,34)(H,29,30,31)
• InChIKey: FETYBZXWCVYXEA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135825898) is 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccc(Cl)cc2)c1.

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

The InChIKey is FETYBZXWCVYXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-17-24(26(34)32-22-8-3-4-9-23(22)35-2)25(33-27(31-17)29-16-30-33)19-6-5-7-21(14-19)36-15-18-10-12-20(28)13-11-18/h3-14,16,25H,15H2,1-2H3,(H,32,34)(H,29,30,31).

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

7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135825898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).