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

C25H21N5O3 — CID 118707868

IUPACethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIInChI=1S/C25H21N5O3/c1-2-32-24(31)20-16-27-25(30-23(20)28-22(29-30)21-9-6-14-33-21)26-15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,26,27)
InChIKeyRDPQQFRZIZWHKI-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.84
Rot. Bonds7

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

ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 118707868) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID118707868
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Nameethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIInChI=1S/C25H21N5O3/c1-2-32-24(31)20-16-27-25(30-23(20)28-22(29-30)21-9-6-14-33-21)26-15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,26,27)
InChIKeyRDPQQFRZIZWHKI-UHFFFAOYSA-N
XLogP4.84
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 118707868) is ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12.
What is the InChIKey of ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is RDPQQFRZIZWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-2-32-24(31)20-16-27-25(30-23(20)28-22(29-30)21-9-6-14-33-21)26-15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,26,27).
What are the key properties of ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-yl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 118707868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).