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

C22H21N5O3 — CID 162662383

IUPACethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3cccc(OC)c3)nc12
InChIInChI=1S/C22H21N5O3/c1-3-30-21(28)18-14-24-22(23-13-15-8-5-4-6-9-15)27-20(18)25-19(26-27)16-10-7-11-17(12-16)29-2/h4-12,14H,3,13H2,1-2H3,(H,23,24)
InChIKeyBKNYTSGITCUCGI-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.59
Rot. Bonds7

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

ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162662383) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162662383
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Nameethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3cccc(OC)c3)nc12
InChIInChI=1S/C22H21N5O3/c1-3-30-21(28)18-14-24-22(23-13-15-8-5-4-6-9-15)27-20(18)25-19(26-27)16-10-7-11-17(12-16)29-2/h4-12,14H,3,13H2,1-2H3,(H,23,24)
InChIKeyBKNYTSGITCUCGI-UHFFFAOYSA-N
XLogP3.59
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162662383) is ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3cccc(OC)c3)nc12.
What is the InChIKey of ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is BKNYTSGITCUCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-30-21(28)18-14-24-22(23-13-15-8-5-4-6-9-15)27-20(18)25-19(26-27)16-10-7-11-17(12-16)29-2/h4-12,14H,3,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162662383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).