ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C21H19N5O3 — CID 162653053

IUPACethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C21H19N5O3/c1-2-29-20(28)17-13-23-21(22-12-14-7-4-3-5-8-14)26-19(17)24-18(25-26)15-9-6-10-16(27)11-15/h3-11,13,27H,2,12H2,1H3,(H,22,23)
InChIKeyJMIFIXJBECOMAA-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.29
Rot. Bonds6

About ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162653053) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162653053
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C21H19N5O3/c1-2-29-20(28)17-13-23-21(22-12-14-7-4-3-5-8-14)26-19(17)24-18(25-26)15-9-6-10-16(27)11-15/h3-11,13,27H,2,12H2,1H3,(H,22,23)
InChIKeyJMIFIXJBECOMAA-UHFFFAOYSA-N
XLogP3.29
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 118707862
ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 22002364
5-amino-N-ethyl-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 162643136
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
ethyl 2-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 107921729
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
2-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
CID 118707891
ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108777741
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate
CID 108775013

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162653053) is ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3cccc(O)c3)nc12.
What is the InChIKey of ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is JMIFIXJBECOMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-2-29-20(28)17-13-23-21(22-12-14-7-4-3-5-8-14)26-19(17)24-18(25-26)15-9-6-10-16(27)11-15/h3-11,13,27H,2,12H2,1H3,(H,22,23).
What are the key properties of ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162653053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).