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

C25H14BrF3N4O2 — CID 58439571

IUPAC1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(-c2cccnc2-c2ccc(Br)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C25H14BrF3N4O2/c26-16-7-5-15(6-8-16)22-21(4-2-11-30-22)33-14-32-23(34)18-13-17(9-10-20(18)33)35-24-19(25(27,28)29)3-1-12-31-24/h1-14H
InChIKeyOVOFOZSMOGAWFM-UHFFFAOYSA-N
MW539.31 g/mol
LogP6.42
Rot. Bonds4

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

1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439571) has the molecular formula C25H14BrF3N4O2 and a molecular weight of 539.31 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439571
Molecular FormulaC25H14BrF3N4O2
Molecular Weight539.31 g/mol
Exact Mass538.03
IUPAC Name1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(-c2cccnc2-c2ccc(Br)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C25H14BrF3N4O2/c26-16-7-5-15(6-8-16)22-21(4-2-11-30-22)33-14-32-23(34)18-13-17(9-10-20(18)33)35-24-19(25(27,28)29)3-1-12-31-24/h1-14H
InChIKeyOVOFOZSMOGAWFM-UHFFFAOYSA-N
XLogP6.42
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.31
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439571) is 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(-c2cccnc2-c2ccc(Br)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is OVOFOZSMOGAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrF3N4O2/c26-16-7-5-15(6-8-16)22-21(4-2-11-30-22)33-14-32-23(34)18-13-17(9-10-20(18)33)35-24-19(25(27,28)29)3-1-12-31-24/h1-14H.
What are the key properties of 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 539.31 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).