ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

C14H14N6O2 — CID 4144728

IUPACethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc3nnnn23)cc1
InChIInChI=1S/C14H14N6O2/c1-3-22-13(21)10-4-6-11(7-5-10)16-12-8-9(2)15-14-17-18-19-20(12)14/h4-8,16H,3H2,1-2H3
InChIKeyMPAISZRFZIJMRD-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (PubChem CID 4144728) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
PubChem CID4144728
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Nameethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc3nnnn23)cc1
InChIInChI=1S/C14H14N6O2/c1-3-22-13(21)10-4-6-11(7-5-10)16-12-8-9(2)15-14-17-18-19-20(12)14/h4-8,16H,3H2,1-2H3
InChIKeyMPAISZRFZIJMRD-UHFFFAOYSA-N
XLogP1.75
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 59014091
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 715750
methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 20961731
N-(4-ethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308128
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 659609
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (CID 4144728) is ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc3nnnn23)cc1.
What is the InChIKey of ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The InChIKey is MPAISZRFZIJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-3-22-13(21)10-4-6-11(7-5-10)16-12-8-9(2)15-14-17-18-19-20(12)14/h4-8,16H,3H2,1-2H3.
What are the key properties of ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate has a molecular weight of 298.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 4144728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).