3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C15H12F3N3O2 — CID 155413196

IUPAC3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3ncccn3)cc2)=NO1
InChIInChI=1S/C15H12F3N3O2/c16-15(17,18)14(22)9-12(21-23-14)11-4-2-10(3-5-11)8-13-19-6-1-7-20-13/h1-7,22H,8-9H2
InChIKeyALBJBUBCZMCOAN-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.44
Rot. Bonds3

About 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413196) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413196
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3ncccn3)cc2)=NO1
InChIInChI=1S/C15H12F3N3O2/c16-15(17,18)14(22)9-12(21-23-14)11-4-2-10(3-5-11)8-13-19-6-1-7-20-13/h1-7,22H,8-9H2
InChIKeyALBJBUBCZMCOAN-UHFFFAOYSA-N
XLogP2.44
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413196) is 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Cc3ncccn3)cc2)=NO1.
What is the InChIKey of 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is ALBJBUBCZMCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c16-15(17,18)14(22)9-12(21-23-14)11-4-2-10(3-5-11)8-13-19-6-1-7-20-13/h1-7,22H,8-9H2.
What are the key properties of 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 323.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyrimidin-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).