ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C21H19N5O3 — CID 162647492

IUPACethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(N)n2nc(-c3ccc(OCc4ccccc4)cc3)nc12
InChIInChI=1S/C21H19N5O3/c1-2-28-20(27)17-12-23-21(22)26-19(17)24-18(25-26)15-8-10-16(11-9-15)29-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H2,22,23)
InChIKeyZYGARZZSFBTZIR-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.13
Rot. Bonds6

About ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162647492) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162647492
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(N)n2nc(-c3ccc(OCc4ccccc4)cc3)nc12
InChIInChI=1S/C21H19N5O3/c1-2-28-20(27)17-12-23-21(22)26-19(17)24-18(25-26)15-8-10-16(11-9-15)29-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H2,22,23)
InChIKeyZYGARZZSFBTZIR-UHFFFAOYSA-N
XLogP3.13
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162647492) is ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(N)n2nc(-c3ccc(OCc4ccccc4)cc3)nc12.
What is the InChIKey of ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is ZYGARZZSFBTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-2-28-20(27)17-12-23-21(22)26-19(17)24-18(25-26)15-8-10-16(11-9-15)29-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H2,22,23).
What are the key properties of ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162647492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).