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

C21H19Cl2N5O3 — CID 135719431

IUPAC2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(Cl)c(Cl)c4)nn32)c1
InChIInChI=1S/C21H19Cl2N5O3/c1-10-17(19(24)29)18(13-9-12(30-2)5-7-16(13)31-3)28-21(25-10)26-20(27-28)11-4-6-14(22)15(23)8-11/h4-9,18H,1-3H3,(H2,24,29)(H,25,26,27)
InChIKeyZXZPMBAPPVWSMZ-UHFFFAOYSA-N
MW460.32 g/mol
LogP4.04
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135719431) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135719431
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(Cl)c(Cl)c4)nn32)c1
InChIInChI=1S/C21H19Cl2N5O3/c1-10-17(19(24)29)18(13-9-12(30-2)5-7-16(13)31-3)28-21(25-10)26-20(27-28)11-4-6-14(22)15(23)8-11/h4-9,18H,1-3H3,(H2,24,29)(H,25,26,27)
InChIKeyZXZPMBAPPVWSMZ-UHFFFAOYSA-N
XLogP4.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,5-dimethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135761013
7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135736872
(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711295
7-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135749375
(7S)-2-(3-chlorophenyl)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711280
7-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609151
(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711278
7-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135681395
(7R)-2-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711303
7-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796095
7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600775
ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135798768

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135719431) is 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(Cl)c(Cl)c4)nn32)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZXZPMBAPPVWSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c1-10-17(19(24)29)18(13-9-12(30-2)5-7-16(13)31-3)28-21(25-10)26-20(27-28)11-4-6-14(22)15(23)8-11/h4-9,18H,1-3H3,(H2,24,29)(H,25,26,27).
What are the key properties of 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 460.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135719431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).