[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate

C28H25N5O4 — CID 4090305

IUPAC[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H25N5O4/c1-3-36-23-16-20(14-15-22(23)37-27(35)19-10-6-4-7-11-19)25-24(18(2)31-28-29-17-30-33(25)28)26(34)32-21-12-8-5-9-13-21/h4-17,25H,3H2,1-2H3,(H,32,34)(H,29,30,31)
InChIKeyCEYYLYPRHXFAJM-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.82
Rot. Bonds7

About [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate

[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate (PubChem CID 4090305) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
PubChem CID4090305
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H25N5O4/c1-3-36-23-16-20(14-15-22(23)37-27(35)19-10-6-4-7-11-19)25-24(18(2)31-28-29-17-30-33(25)28)26(34)32-21-12-8-5-9-13-21/h4-17,25H,3H2,1-2H3,(H,32,34)(H,29,30,31)
InChIKeyCEYYLYPRHXFAJM-UHFFFAOYSA-N
XLogP4.82
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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
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
Methyl 7-[4-(benzoyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3241368
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 25162346
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
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 [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate (CID 4090305) is [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate is CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The InChIKey is CEYYLYPRHXFAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-3-36-23-16-20(14-15-22(23)37-27(35)19-10-6-4-7-11-19)25-24(18(2)31-28-29-17-30-33(25)28)26(34)32-21-12-8-5-9-13-21/h4-17,25H,3H2,1-2H3,(H,32,34)(H,29,30,31).
What are the key properties of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate has a molecular weight of 495.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate is sourced from PubChem (CID 4090305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).