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

C26H22ClN5O2 — CID 4565188

IUPAC2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C26H22ClN5O2/c1-16-22(25(33)29-20-6-4-3-5-7-20)23(17-10-14-21(34-2)15-11-17)32-26(28-16)30-24(31-32)18-8-12-19(27)13-9-18/h3-15,23H,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyBIFSAIJLBJPWKD-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.53
Rot. Bonds5

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

2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4565188) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4565188
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C26H22ClN5O2/c1-16-22(25(33)29-20-6-4-3-5-7-20)23(17-10-14-21(34-2)15-11-17)32-26(28-16)30-24(31-32)18-8-12-19(27)13-9-18/h3-15,23H,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyBIFSAIJLBJPWKD-UHFFFAOYSA-N
XLogP5.53
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243977
2-(3-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3240835
2-(4-Chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3429958
2,5-Bis(4-chlorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
2-(2-Chlorophenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4050484
2-(4-chlorophenyl)-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5053507
7-(2-Chlorophenyl)-2-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135515066
2-(2-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4306385
7-(2-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3308510
7-(2-ethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3308511
2-(4-Chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3332124
7-(3,4-Dimethoxyphenyl)-5-methyl-N,2-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4642830

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4565188) is 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BIFSAIJLBJPWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-16-22(25(33)29-20-6-4-3-5-7-20)23(17-10-14-21(34-2)15-11-17)32-26(28-16)30-24(31-32)18-8-12-19(27)13-9-18/h3-15,23H,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4565188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).