1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride

C22H16Cl3N3O — CID 18593623

IUPAC1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1.Cl
InChIInChI=1S/C22H15Cl2N3O.ClH/c1-13(28)14-5-4-6-16(11-14)25-22-18-7-2-3-8-20(18)26-21(27-22)17-10-9-15(23)12-19(17)24;/h2-12H,1H3,(H,25,26,27);1H
InChIKeyAAUQCTJEYNYNOP-UHFFFAOYSA-N
MW444.75 g/mol
LogP6.97
Rot. Bonds4

About 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride

1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride (PubChem CID 18593623) has the molecular formula C22H16Cl3N3O and a molecular weight of 444.75 g/mol. Its IUPAC name is 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride
PubChem CID18593623
Molecular FormulaC22H16Cl3N3O
Molecular Weight444.75 g/mol
Exact Mass443.04
IUPAC Name1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1.Cl
InChIInChI=1S/C22H15Cl2N3O.ClH/c1-13(28)14-5-4-6-16(11-14)25-22-18-7-2-3-8-20(18)26-21(27-22)17-10-9-15(23)12-19(17)24;/h2-12H,1H3,(H,25,26,27);1H
InChIKeyAAUQCTJEYNYNOP-UHFFFAOYSA-N
XLogP6.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride (CID 18593623) is 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride is CC(=O)c1cccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1.Cl.
What is the InChIKey of 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride?
The InChIKey is AAUQCTJEYNYNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O.ClH/c1-13(28)14-5-4-6-16(11-14)25-22-18-7-2-3-8-20(18)26-21(27-22)17-10-9-15(23)12-19(17)24;/h2-12H,1H3,(H,25,26,27);1H.
What are the key properties of 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride?
1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride has a molecular weight of 444.75 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 18593623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).