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

C28H26ClN5O3 — CID 4306385

IUPAC2-(2-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc1OC
InChIInChI=1S/C28H26ClN5O3/c1-4-37-22-15-14-18(16-23(22)36-3)25-24(27(35)31-19-10-6-5-7-11-19)17(2)30-28-32-26(33-34(25)28)20-12-8-9-13-21(20)29/h5-16,25H,4H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyXSPRLKWYCAMYEU-UHFFFAOYSA-N
MW516.00 g/mol
LogP5.93
Rot. Bonds7

About 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

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 (PubChem CID 4306385) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4306385
Molecular FormulaC28H26ClN5O3
Molecular Weight516.00 g/mol
Exact Mass515.17
IUPAC Name2-(2-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc1OC
InChIInChI=1S/C28H26ClN5O3/c1-4-37-22-15-14-18(16-23(22)36-3)25-24(27(35)31-19-10-6-5-7-11-19)17(2)30-28-32-26(33-34(25)28)20-12-8-9-13-21(20)29/h5-16,25H,4H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyXSPRLKWYCAMYEU-UHFFFAOYSA-N
XLogP5.93
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-methoxyphenyl)-5-methyl-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4565188
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-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437075
7-(2-Chlorophenyl)-2-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135515066
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
7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4335012
7-(3,4-Dimethoxyphenyl)-5-methyl-N,2-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4642830
2-(3,4-Dimethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-N-(pyridin-3-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419150
7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3308512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc1OC.
What is the InChIKey of 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?
The InChIKey is XSPRLKWYCAMYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-4-37-22-15-14-18(16-23(22)36-3)25-24(27(35)31-19-10-6-5-7-11-19)17(2)30-28-32-26(33-34(25)28)20-12-8-9-13-21(20)29/h5-16,25H,4H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 516.00 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4306385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).