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

C14H11F3N4O2 — CID 155413225

IUPAC3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Nc3ncccn3)cc2)=NO1
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)13(22)8-11(21-23-13)9-2-4-10(5-3-9)20-12-18-6-1-7-19-12/h1-7,22H,8H2,(H,18,19,20)
InChIKeyDPIWMHFASHHDSE-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.60
Rot. Bonds3

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

3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413225) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413225
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Nc3ncccn3)cc2)=NO1
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)13(22)8-11(21-23-13)9-2-4-10(5-3-9)20-12-18-6-1-7-19-12/h1-7,22H,8H2,(H,18,19,20)
InChIKeyDPIWMHFASHHDSE-UHFFFAOYSA-N
XLogP2.60
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413225) is 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Nc3ncccn3)cc2)=NO1.
What is the InChIKey of 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is DPIWMHFASHHDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c15-14(16,17)13(22)8-11(21-23-13)9-2-4-10(5-3-9)20-12-18-6-1-7-19-12/h1-7,22H,8H2,(H,18,19,20).
What are the key properties of 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 324.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyrimidin-2-ylamino)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).