3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C22H15F4N3O2 — CID 135965932

IUPAC3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ccccc2O)n1CCc1ccccc1F
InChIInChI=1S/C22H15F4N3O2/c23-15-7-3-1-5-13(15)10-12-29-20(14-6-2-4-8-17(14)30)28-16-9-11-27-19(22(24,25)26)18(16)21(29)31/h1-9,11,30H,10,12H2
InChIKeyUXVNEVFBPDJYJO-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.56
Rot. Bonds4

About 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135965932) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135965932
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ccccc2O)n1CCc1ccccc1F
InChIInChI=1S/C22H15F4N3O2/c23-15-7-3-1-5-13(15)10-12-29-20(14-6-2-4-8-17(14)30)28-16-9-11-27-19(22(24,25)26)18(16)21(29)31/h1-9,11,30H,10,12H2
InChIKeyUXVNEVFBPDJYJO-UHFFFAOYSA-N
XLogP4.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135965932) is 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(C(F)(F)F)nccc2nc(-c2ccccc2O)n1CCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UXVNEVFBPDJYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-15-7-3-1-5-13(15)10-12-29-20(14-6-2-4-8-17(14)30)28-16-9-11-27-19(22(24,25)26)18(16)21(29)31/h1-9,11,30H,10,12H2.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 429.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135965932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).