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

C21H13BrF3N3O2 — CID 58439463

IUPAC1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccccc2Br)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H13BrF3N3O2/c22-17-6-2-1-4-13(17)11-28-12-27-19(29)15-10-14(7-8-18(15)28)30-20-16(21(23,24)25)5-3-9-26-20/h1-10,12H,11H2
InChIKeyIVJLNMPXNKWTIP-UHFFFAOYSA-N
MW476.25 g/mol
LogP5.41
Rot. Bonds4

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

1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439463) has the molecular formula C21H13BrF3N3O2 and a molecular weight of 476.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439463
Molecular FormulaC21H13BrF3N3O2
Molecular Weight476.25 g/mol
Exact Mass475.01
IUPAC Name1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccccc2Br)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H13BrF3N3O2/c22-17-6-2-1-4-13(17)11-28-12-27-19(29)15-10-14(7-8-18(15)28)30-20-16(21(23,24)25)5-3-9-26-20/h1-10,12H,11H2
InChIKeyIVJLNMPXNKWTIP-UHFFFAOYSA-N
XLogP5.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.25
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopentylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 71712749
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 158929016
7-(dimethylamino)-1-[(2-fluoro-4-methylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439698
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
2-(2-bromo-4-methoxyphenoxy)-3-(trifluoromethyl)pyridine
CID 104707642
6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439380
2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 158618148
N-[(2-bromophenyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 61402525

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439463) is 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccccc2Br)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is IVJLNMPXNKWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N3O2/c22-17-6-2-1-4-13(17)11-28-12-27-19(29)15-10-14(7-8-18(15)28)30-20-16(21(23,24)25)5-3-9-26-20/h1-10,12H,11H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 476.25 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).