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

C14H14ClN5O2 — CID 2791024

IUPACethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl
InChIInChI=1S/C14H14ClN5O2/c1-3-22-13(21)11-8(2)16-14-17-18-19-20(14)12(11)9-6-4-5-7-10(9)15/h4-7,12H,3H2,1-2H3,(H,16,17,19)
InChIKeyQUPDLQPIDUNUFU-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.18
Rot. Bonds3

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

ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2791024) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2791024
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Nameethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl
InChIInChI=1S/C14H14ClN5O2/c1-3-22-13(21)11-8(2)16-14-17-18-19-20(14)12(11)9-6-4-5-7-10(9)15/h4-7,12H,3H2,1-2H3,(H,16,17,19)
InChIKeyQUPDLQPIDUNUFU-UHFFFAOYSA-N
XLogP2.18
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135476886
Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
Methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3245766
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
7-(2,4-Dichloro-phenyl)-5-methyl-4,7-dihydro-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid methyl ester
CID 646777
Ethyl 7-(4-chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790885
Methyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791025
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4988139
Pentyl 7-(2-chlorophenyl)-5-methyl-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxylate
CID 135476879
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Ethyl 7-(2,3-dichlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136035297

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2791024) is ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl.
What is the InChIKey of ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QUPDLQPIDUNUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-3-22-13(21)11-8(2)16-14-17-18-19-20(14)12(11)9-6-4-5-7-10(9)15/h4-7,12H,3H2,1-2H3,(H,16,17,19).
What are the key properties of ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 319.75 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2791024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).