3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C21H15F3N4O2 — CID 70975158

IUPAC3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2ncn1CCOc1ncccn1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)19(29)28(13-27-18)10-11-30-20-25-8-1-9-26-20/h1-9,12-13H,10-11H2
InChIKeyWYGLDPSLDMIADV-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.95
Rot. Bonds5

About 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one

3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 70975158) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID70975158
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2ncn1CCOc1ncccn1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)19(29)28(13-27-18)10-11-30-20-25-8-1-9-26-20/h1-9,12-13H,10-11H2
InChIKeyWYGLDPSLDMIADV-UHFFFAOYSA-N
XLogP3.95
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 70975158) is 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2ncn1CCOc1ncccn1.
What is the InChIKey of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is WYGLDPSLDMIADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)19(29)28(13-27-18)10-11-30-20-25-8-1-9-26-20/h1-9,12-13H,10-11H2.
What are the key properties of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 412.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 70975158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).