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

C23H22FN5O4 — CID 162672153

IUPACethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H22FN5O4/c1-4-33-22(30)17-13-26-23(25-12-14-5-10-18(31-2)19(11-14)32-3)29-21(17)27-20(28-29)15-6-8-16(24)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,25,26)
InChIKeyWDSZYTXCZHQAEY-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.74
Rot. Bonds8

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

ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 162672153) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID162672153
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Nameethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H22FN5O4/c1-4-33-22(30)17-13-26-23(25-12-14-5-10-18(31-2)19(11-14)32-3)29-21(17)27-20(28-29)15-6-8-16(24)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,25,26)
InChIKeyWDSZYTXCZHQAEY-UHFFFAOYSA-N
XLogP3.74
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 162672153) is ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccc(F)cc3)nc12.
What is the InChIKey of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is WDSZYTXCZHQAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-4-33-22(30)17-13-26-23(25-12-14-5-10-18(31-2)19(11-14)32-3)29-21(17)27-20(28-29)15-6-8-16(24)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 162672153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).