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

C27H24ClN5O3 — CID 4115739

IUPAC2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-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(-c4ccccc4Cl)nn32)cc1OC
InChIInChI=1S/C27H24ClN5O3/c1-16-23(26(34)30-18-9-5-4-6-10-18)24(17-13-14-21(35-2)22(15-17)36-3)33-27(29-16)31-25(32-33)19-11-7-8-12-20(19)28/h4-15,24H,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyGQEGGPURPAPHES-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.54
Rot. Bonds6

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

2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4115739) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4115739
Molecular FormulaC27H24ClN5O3
Molecular Weight501.97 g/mol
Exact Mass501.16
IUPAC Name2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-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(-c4ccccc4Cl)nn32)cc1OC
InChIInChI=1S/C27H24ClN5O3/c1-16-23(26(34)30-18-9-5-4-6-10-18)24(17-13-14-21(35-2)22(15-17)36-3)33-27(29-16)31-25(32-33)19-11-7-8-12-20(19)28/h4-15,24H,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyGQEGGPURPAPHES-UHFFFAOYSA-N
XLogP5.54
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4115739) is 2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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(-c4ccccc4Cl)nn32)cc1OC.
What is the InChIKey of 2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GQEGGPURPAPHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-16-23(26(34)30-18-9-5-4-6-10-18)24(17-13-14-21(35-2)22(15-17)36-3)33-27(29-16)31-25(32-33)19-11-7-8-12-20(19)28/h4-15,24H,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4115739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).