1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

C17H21N5O3 — CID 135826486

IUPAC1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc1OCC
InChIInChI=1S/C17H21N5O3/c1-5-24-13-8-7-12(9-14(13)25-6-2)16-15(11(4)23)10(3)18-17-19-20-21-22(16)17/h7-9,16H,5-6H2,1-4H3,(H,18,19,21)
InChIKeyHOSQFCXWHAHWMF-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.35
Rot. Bonds6

About 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135826486) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135826486
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc1OCC
InChIInChI=1S/C17H21N5O3/c1-5-24-13-8-7-12(9-14(13)25-6-2)16-15(11(4)23)10(3)18-17-19-20-21-22(16)17/h7-9,16H,5-6H2,1-4H3,(H,18,19,21)
InChIKeyHOSQFCXWHAHWMF-UHFFFAOYSA-N
XLogP2.35
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4244288
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
ethyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826493
prop-2-enyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827408
(7R)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181499
methyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826478
propyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4244285
1-[(7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732994
benzyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826514
N-(2,4-dimethylphenyl)-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826712
benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826517

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135826486) is 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is CCOc1ccc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc1OCC.
What is the InChIKey of 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is HOSQFCXWHAHWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-5-24-13-8-7-12(9-14(13)25-6-2)16-15(11(4)23)10(3)18-17-19-20-21-22(16)17/h7-9,16H,5-6H2,1-4H3,(H,18,19,21).
What are the key properties of 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135826486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).