1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C21H14F3N3O2 — CID 58439406

IUPAC1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccccc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)17-7-4-10-25-20(17)29-15-8-9-18-16(11-15)19(28)26-13-27(18)12-14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKeyVBMNPKPWCQHACT-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.65
Rot. Bonds4

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

1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439406) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439406
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccccc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)17-7-4-10-25-20(17)29-15-8-9-18-16(11-15)19(28)26-13-27(18)12-14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKeyVBMNPKPWCQHACT-UHFFFAOYSA-N
XLogP4.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439406) is 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccccc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is VBMNPKPWCQHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c22-21(23,24)17-7-4-10-25-20(17)29-15-8-9-18-16(11-15)19(28)26-13-27(18)12-14-5-2-1-3-6-14/h1-11,13H,12H2.
What are the key properties of 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 397.36 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).