methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C21H19N5O4 — CID 3995023

IUPACmethyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C21H19N5O4/c1-3-30-15-11-9-13(10-12-15)18-16(19(27)14-7-5-4-6-8-14)17(20(28)29-2)22-21-23-24-25-26(18)21/h4-12,18H,3H2,1-2H3,(H,22,23,25)
InChIKeyKPZNAEZGDWPVKN-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.40
Rot. Bonds6

About methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 3995023) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID3995023
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Namemethyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C21H19N5O4/c1-3-30-15-11-9-13(10-12-15)18-16(19(27)14-7-5-4-6-8-14)17(20(28)29-2)22-21-23-24-25-26(18)21/h4-12,18H,3H2,1-2H3,(H,22,23,25)
InChIKeyKPZNAEZGDWPVKN-UHFFFAOYSA-N
XLogP2.40
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075957
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075771
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075968
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075992
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7S)-7-(4-methoxyphenyl)-6-(4-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075795
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 3995023) is methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCOc1ccc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)cc1.
What is the InChIKey of methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is KPZNAEZGDWPVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-30-15-11-9-13(10-12-15)18-16(19(27)14-7-5-4-6-8-14)17(20(28)29-2)22-21-23-24-25-26(18)21/h4-12,18H,3H2,1-2H3,(H,22,23,25).
What are the key properties of methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 3995023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).