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

C23H22Cl2N4O4 — CID 135798768

IUPACethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-5-33-22(30)19-12(2)26-23-27-21(13-6-9-17(31-3)18(10-13)32-4)28-29(23)20(19)15-8-7-14(24)11-16(15)25/h6-11,20H,5H2,1-4H3,(H,26,27,28)
InChIKeyZLMLWJHLFVAZAE-UHFFFAOYSA-N
MW489.36 g/mol
LogP5.12
Rot. Bonds6

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

ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135798768) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135798768
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Nameethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-5-33-22(30)19-12(2)26-23-27-21(13-6-9-17(31-3)18(10-13)32-4)28-29(23)20(19)15-8-7-14(24)11-16(15)25/h6-11,20H,5H2,1-4H3,(H,26,27,28)
InChIKeyZLMLWJHLFVAZAE-UHFFFAOYSA-N
XLogP5.12
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135604423
ethyl 2-(3,4-dimethoxyphenyl)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135720956
methyl 7-(2,4-dichlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5201525
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
(7S)-2-(3,4-dimethoxyphenyl)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136803106
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
(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
2-(4-tert-butylphenyl)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135745743
(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711278
ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135610371

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZLMLWJHLFVAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-5-33-22(30)19-12(2)26-23-27-21(13-6-9-17(31-3)18(10-13)32-4)28-29(23)20(19)15-8-7-14(24)11-16(15)25/h6-11,20H,5H2,1-4H3,(H,26,27,28).
What are the key properties of ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 489.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135798768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).