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

C27H24N6O4 — CID 3707051

IUPAC[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H24N6O4/c1-3-36-22-16-19(14-15-21(22)37-26(35)18-10-6-4-7-11-18)24-23(17(2)28-27-30-31-32-33(24)27)25(34)29-20-12-8-5-9-13-20/h4-16,24H,3H2,1-2H3,(H,29,34)(H,28,30,32)
InChIKeyYBORPUNFQPQHJG-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.22
Rot. Bonds7

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

[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate (PubChem CID 3707051) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
PubChem CID3707051
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H24N6O4/c1-3-36-22-16-19(14-15-21(22)37-26(35)18-10-6-4-7-11-18)24-23(17(2)28-27-30-31-32-33(24)27)25(34)29-20-12-8-5-9-13-20/h4-16,24H,3H2,1-2H3,(H,29,34)(H,28,30,32)
InChIKeyYBORPUNFQPQHJG-UHFFFAOYSA-N
XLogP4.22
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[5-methyl-6-(pyridin-2-ylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
CID 135776211
(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
(7S)-7-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178876
methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 1192308
(7S)-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192300
(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1034053
(7R)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181499
7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838705
(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192000
7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4244288
1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826486

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate (CID 3707051) is [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate is CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
The InChIKey is YBORPUNFQPQHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-3-36-22-16-19(14-15-21(22)37-26(35)18-10-6-4-7-11-18)24-23(17(2)28-27-30-31-32-33(24)27)25(34)29-20-12-8-5-9-13-20/h4-16,24H,3H2,1-2H3,(H,29,34)(H,28,30,32).
What are the key properties of [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate?
[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate has a molecular weight of 496.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate is sourced from PubChem (CID 3707051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).