N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C21H22ClF3N4 — CID 121402780

IUPACN-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H22ClF3N4/c1-13-6-4-7-17-18(13)27-19(28-20(17)26-8-5-9-29(2)3)14-10-15(21(23,24)25)12-16(22)11-14/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28)
InChIKeyZBOSTGNUVPBASX-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.64
Rot. Bonds6

About N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402780) has the molecular formula C21H22ClF3N4 and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402780
Molecular FormulaC21H22ClF3N4
Molecular Weight422.88 g/mol
Exact Mass422.15
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H22ClF3N4/c1-13-6-4-7-17-18(13)27-19(28-20(17)26-8-5-9-29(2)3)14-10-15(21(23,24)25)12-16(22)11-14/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28)
InChIKeyZBOSTGNUVPBASX-UHFFFAOYSA-N
XLogP5.64
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121405617
8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 121402825
N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 121402777
N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121402864
N',N'-dimethyl-N-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine
CID 24871938
2-(3-chloro-5-methylphenyl)-N,8-dimethylquinazolin-4-amine
CID 81316710
N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402759
N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane
CID 145099328
N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402817
N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402719
N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 145099381
4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine
CID 145099318

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402780) is N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cc(Cl)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ZBOSTGNUVPBASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4/c1-13-6-4-7-17-18(13)27-19(28-20(17)26-8-5-9-29(2)3)14-10-15(21(23,24)25)12-16(22)11-14/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28).
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 422.88 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).