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

C22H22ClN5O3 — CID 4122145

IUPACN-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C22H22ClN5O3/c1-4-31-17-10-5-14(11-18(17)30-3)20-19(13(2)26-22-24-12-25-28(20)22)21(29)27-16-8-6-15(23)7-9-16/h5-12,20H,4H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyZKDAQBKCLYQQNO-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.27
Rot. Bonds6

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

N-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4122145) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4122145
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC NameN-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C22H22ClN5O3/c1-4-31-17-10-5-14(11-18(17)30-3)20-19(13(2)26-22-24-12-25-28(20)22)21(29)27-16-8-6-15(23)7-9-16/h5-12,20H,4H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyZKDAQBKCLYQQNO-UHFFFAOYSA-N
XLogP4.27
TPSA90.30 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 ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,3-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666178
5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792599
7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 24686711
7-(4-Ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792769
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
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-{[(4-Chlorophenyl)methyl]sulfanyl}-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410489
7-(3-Ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416464
N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666306

Frequently Asked Questions

What is the IUPAC name of N-(4-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 N-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4122145) is N-(4-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 N-(4-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 N-(4-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(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZKDAQBKCLYQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-4-31-17-10-5-14(11-18(17)30-3)20-19(13(2)26-22-24-12-25-28(20)22)21(29)27-16-8-6-15(23)7-9-16/h5-12,20H,4H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-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 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-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 4122145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).