ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C16H19N5O4 — CID 2792604

IUPACethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC
InChIInChI=1S/C16H19N5O4/c1-5-25-15(22)12-9(2)17-16-18-19-20-21(16)13(12)10-7-6-8-11(23-3)14(10)24-4/h6-8,13H,5H2,1-4H3,(H,17,18,20)
InChIKeyHORCHUAREDLTFE-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.54
Rot. Bonds5

About ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2792604) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2792604
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Nameethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC
InChIInChI=1S/C16H19N5O4/c1-5-25-15(22)12-9(2)17-16-18-19-20-21(16)13(12)10-7-6-8-11(23-3)14(10)24-4/h6-8,13H,5H2,1-4H3,(H,17,18,20)
InChIKeyHORCHUAREDLTFE-UHFFFAOYSA-N
XLogP1.54
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 7-(2,3-dimethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2948232
Butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3240974
Butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242331
7-[3-(Benzyloxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243775
Isopropyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792555
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
Ethyl 7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942286
Cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3238270
Allyl 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3238371
Butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3239549
7-(2,3-Dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3241196
Allyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3241224

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2792604) is ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC.
What is the InChIKey of ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HORCHUAREDLTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-5-25-15(22)12-9(2)17-16-18-19-20-21(16)13(12)10-7-6-8-11(23-3)14(10)24-4/h6-8,13H,5H2,1-4H3,(H,17,18,20).
What are the key properties of ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2792604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).