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

C22H22ClN5O3 — CID 135419143

IUPAC2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC
InChIInChI=1S/C22H22ClN5O3/c1-4-31-16-9-8-13(11-17(16)30-3)19-18(20(24)29)12(2)25-22-26-21(27-28(19)22)14-6-5-7-15(23)10-14/h5-11,19H,4H2,1-3H3,(H2,24,29)(H,25,26,27)
InChIKeyJYUOQGLUKGPCCU-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.78
Rot. Bonds6

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

2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419143) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419143
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC
InChIInChI=1S/C22H22ClN5O3/c1-4-31-16-9-8-13(11-17(16)30-3)19-18(20(24)29)12(2)25-22-26-21(27-28(19)22)14-6-5-7-15(23)10-14/h5-11,19H,4H2,1-3H3,(H2,24,29)(H,25,26,27)
InChIKeyJYUOQGLUKGPCCU-UHFFFAOYSA-N
XLogP3.78
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419143) is 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC.
What is the InChIKey of 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JYUOQGLUKGPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-4-31-16-9-8-13(11-17(16)30-3)19-18(20(24)29)12(2)25-22-26-21(27-28(19)22)14-6-5-7-15(23)10-14/h5-11,19H,4H2,1-3H3,(H2,24,29)(H,25,26,27).
What are the key properties of 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).