3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one

C16H12F3N3O2 — CID 47053213

IUPAC3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2ncn1CC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)11-5-3-10(4-6-11)13(23)8-22-9-21-14-12(15(22)24)2-1-7-20-14/h1-7,9,13,23H,8H2
InChIKeyOTEBUIBQMFVQEJ-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.54
Rot. Bonds3

About 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one

3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 47053213) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID47053213
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2ncn1CC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)11-5-3-10(4-6-11)13(23)8-22-9-21-14-12(15(22)24)2-1-7-20-14/h1-7,9,13,23H,8H2
InChIKeyOTEBUIBQMFVQEJ-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one (CID 47053213) is 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2ncn1CC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OTEBUIBQMFVQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)11-5-3-10(4-6-11)13(23)8-22-9-21-14-12(15(22)24)2-1-7-20-14/h1-7,9,13,23H,8H2.
What are the key properties of 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one?
3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 335.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47053213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).