1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one

C21H12F5N3O2 — CID 58439561

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12
InChIInChI=1S/C21H12F5N3O2/c22-13-4-3-12(16(23)8-13)10-29-11-28-20(30)15-9-14(5-6-17(15)29)31-18-2-1-7-27-19(18)21(24,25)26/h1-9,11H,10H2
InChIKeyZZFCUTQCFORECW-UHFFFAOYSA-N
MW433.34 g/mol
LogP4.93
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one

1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439561) has the molecular formula C21H12F5N3O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439561
Molecular FormulaC21H12F5N3O2
Molecular Weight433.34 g/mol
Exact Mass433.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12
InChIInChI=1S/C21H12F5N3O2/c22-13-4-3-12(16(23)8-13)10-29-11-28-20(30)15-9-14(5-6-17(15)29)31-18-2-1-7-27-19(18)21(24,25)26/h1-9,11H,10H2
InChIKeyZZFCUTQCFORECW-UHFFFAOYSA-N
XLogP4.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one (CID 58439561) is 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is ZZFCUTQCFORECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N3O2/c22-13-4-3-12(16(23)8-13)10-29-11-28-20(30)15-9-14(5-6-17(15)29)31-18-2-1-7-27-19(18)21(24,25)26/h1-9,11H,10H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one?
1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 433.34 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).