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

C16H17N5O3 — CID 651477

IUPACmethyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCc1ccc(C2C(C(C)=O)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C16H17N5O3/c1-4-10-5-7-11(8-6-10)14-12(9(2)22)13(15(23)24-3)17-16-18-19-20-21(14)16/h5-8,14H,4H2,1-3H3,(H,17,18,20)
InChIKeyDVKWMCRCYNSLEN-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.27
Rot. Bonds4

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

methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 651477) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID651477
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Namemethyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCc1ccc(C2C(C(C)=O)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C16H17N5O3/c1-4-10-5-7-11(8-6-10)14-12(9(2)22)13(15(23)24-3)17-16-18-19-20-21(14)16/h5-8,14H,4H2,1-3H3,(H,17,18,20)
InChIKeyDVKWMCRCYNSLEN-UHFFFAOYSA-N
XLogP1.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075992
methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776577
methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075879
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3995023
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
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
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
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-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 651477) is methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCc1ccc(C2C(C(C)=O)=C(C(=O)OC)Nc3nnnn32)cc1.
What is the InChIKey of methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is DVKWMCRCYNSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-4-10-5-7-11(8-6-10)14-12(9(2)22)13(15(23)24-3)17-16-18-19-20-21(14)16/h5-8,14H,4H2,1-3H3,(H,17,18,20).
What are the key properties of methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 651477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).