1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

C26H22ClF3N4O2 — CID 164977025

IUPAC1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4ccc(C(F)(F)F)nc4)c(Cl)c3)ncnc2c1
InChIInChI=1S/C26H22ClF3N4O2/c1-34(2)18-6-9-21-23(12-18)32-15-33-25(21)36-20-8-5-17(22(27)13-20)11-19(35)7-3-16-4-10-24(31-14-16)26(28,29)30/h4-6,8-10,12-15H,3,7,11H2,1-2H3
InChIKeyDXWBIVGGLGAVMJ-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.30
Rot. Bonds8

About 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (PubChem CID 164977025) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
PubChem CID164977025
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4ccc(C(F)(F)F)nc4)c(Cl)c3)ncnc2c1
InChIInChI=1S/C26H22ClF3N4O2/c1-34(2)18-6-9-21-23(12-18)32-15-33-25(21)36-20-8-5-17(22(27)13-20)11-19(35)7-3-16-4-10-24(31-14-16)26(28,29)30/h4-6,8-10,12-15H,3,7,11H2,1-2H3
InChIKeyDXWBIVGGLGAVMJ-UHFFFAOYSA-N
XLogP6.30
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one with MolForge

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Related Compounds

4-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]butan-2-one
CID 2526986
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
CID 57392674
[4-[4-(3,5-Dichlorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-quinolin-6-ylmethanone
CID 145959879
(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine
CID 162645798
2-Chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 10069651
7-[6-(3-Chloro-4-fluorophenyl)pyrimidin-4-yl]oxyquinoline
CID 10473175
2-Chloro-4-trifluoromethyl-7-[6-(4-trifluromethyl-phenyl)-pyrimidin-4-yloxy]-quinoline
CID 21865065
7-[6-(2-Chloro-6-trifluoromethyl-pyridin-3-yl)-pyrimidin-4-yloxy)-quinoline
CID 21865127
4-Chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 21865129
7-[6-(4-Trifluoromethoxy-phenyl)-pyrimidin-4-yloxy]-quinoline
CID 21865165
3-[4-(3-Chloro-4-fluorophenoxy)-2-pyridin-3-ylquinazolin-6-yl]propan-1-ol
CID 71179843
4-(3-Chloro-4-fluorophenoxy)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazoline
CID 71273733

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The IUPAC name of 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (CID 164977025) is 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The canonical SMILES for 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is CN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4ccc(C(F)(F)F)nc4)c(Cl)c3)ncnc2c1.
What is the InChIKey of 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The InChIKey is DXWBIVGGLGAVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-34(2)18-6-9-21-23(12-18)32-15-33-25(21)36-20-8-5-17(22(27)13-20)11-19(35)7-3-16-4-10-24(31-14-16)26(28,29)30/h4-6,8-10,12-15H,3,7,11H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one has a molecular weight of 514.94 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 164977025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).