[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate

C26H23N7O4 — CID 135776211

IUPAC[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H23N7O4/c1-3-36-20-15-18(12-13-19(20)37-25(35)17-9-5-4-6-10-17)23-22(16(2)28-26-30-31-32-33(23)26)24(34)29-21-11-7-8-14-27-21/h4-15,23H,3H2,1-2H3,(H,27,29,34)(H,28,30,32)
InChIKeyJJHBVGWCEIUMFC-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.61
Rot. Bonds7

About [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate

[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate (PubChem CID 135776211) has the molecular formula C26H23N7O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
PubChem CID135776211
Molecular FormulaC26H23N7O4
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Name[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H23N7O4/c1-3-36-20-15-18(12-13-19(20)37-25(35)17-9-5-4-6-10-17)23-22(16(2)28-26-30-31-32-33(23)26)24(34)29-21-11-7-8-14-27-21/h4-15,23H,3H2,1-2H3,(H,27,29,34)(H,28,30,32)
InChIKeyJJHBVGWCEIUMFC-UHFFFAOYSA-N
XLogP3.61
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
CID 3707051
5-methyl-7-phenyl-N-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4572579
(7S)-7-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178876
(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1289989
7-(3,4-diethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805284
(7R)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181499
1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826486
7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4244288
benzyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826514
methyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826478
ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136864559
N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826547

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate (CID 135776211) is [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate is CCOc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The InChIKey is JJHBVGWCEIUMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4/c1-3-36-20-15-18(12-13-19(20)37-25(35)17-9-5-4-6-10-17)23-22(16(2)28-26-30-31-32-33(23)26)24(34)29-21-11-7-8-14-27-21/h4-15,23H,3H2,1-2H3,(H,27,29,34)(H,28,30,32).
What are the key properties of [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate has a molecular weight of 497.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate is sourced from PubChem (CID 135776211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).