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

C27H23N5O3 — CID 162662786

IUPACethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C27H23N5O3/c1-2-35-26(34)23-17-29-27(32-25(23)30-24(31-32)21-9-6-10-22(33)15-21)28-16-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-15,17,33H,2,16H2,1H3,(H,28,29)
InChIKeyPZJKEQHXTXUOKT-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.95
Rot. Bonds7

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

ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162662786) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162662786
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Nameethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C27H23N5O3/c1-2-35-26(34)23-17-29-27(32-25(23)30-24(31-32)21-9-6-10-22(33)15-21)28-16-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-15,17,33H,2,16H2,1H3,(H,28,29)
InChIKeyPZJKEQHXTXUOKT-UHFFFAOYSA-N
XLogP4.95
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162662786) is ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3cccc(O)c3)nc12.
What is the InChIKey of ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is PZJKEQHXTXUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-35-26(34)23-17-29-27(32-25(23)30-24(31-32)21-9-6-10-22(33)15-21)28-16-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-15,17,33H,2,16H2,1H3,(H,28,29).
What are the key properties of ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162662786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).