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

C28H25N5O3 — CID 162646056

IUPACethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3cccc(OC)c3)nc12
InChIInChI=1S/C28H25N5O3/c1-3-36-27(34)24-18-30-28(29-17-19-12-14-21(15-13-19)20-8-5-4-6-9-20)33-26(24)31-25(32-33)22-10-7-11-23(16-22)35-2/h4-16,18H,3,17H2,1-2H3,(H,29,30)
InChIKeyHXQZVCKXZBPSCG-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.26
Rot. Bonds8

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

ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162646056) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162646056
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Nameethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3cccc(OC)c3)nc12
InChIInChI=1S/C28H25N5O3/c1-3-36-27(34)24-18-30-28(29-17-19-12-14-21(15-13-19)20-8-5-4-6-9-20)33-26(24)31-25(32-33)22-10-7-11-23(16-22)35-2/h4-16,18H,3,17H2,1-2H3,(H,29,30)
InChIKeyHXQZVCKXZBPSCG-UHFFFAOYSA-N
XLogP5.26
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162646056) is ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3cccc(OC)c3)nc12.
What is the InChIKey of ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is HXQZVCKXZBPSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-3-36-27(34)24-18-30-28(29-17-19-12-14-21(15-13-19)20-8-5-4-6-9-20)33-26(24)31-25(32-33)22-10-7-11-23(16-22)35-2/h4-16,18H,3,17H2,1-2H3,(H,29,30).
What are the key properties of ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).