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

C26H24ClF3N4 — CID 121402499

IUPACN-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(-c3ccccc3)cc(C(F)(F)F)c2)nc2c(Cl)cccc12
InChIInChI=1S/C26H24ClF3N4/c1-34(2)13-7-12-31-25-21-10-6-11-22(27)23(21)32-24(33-25)19-14-18(17-8-4-3-5-9-17)15-20(16-19)26(28,29)30/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,31,32,33)
InChIKeyHPYOKQTXTFLFQZ-UHFFFAOYSA-N
MW484.95 g/mol
LogP7.00
Rot. Bonds7

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

N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402499) has the molecular formula C26H24ClF3N4 and a molecular weight of 484.95 g/mol. Its IUPAC name is N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402499
Molecular FormulaC26H24ClF3N4
Molecular Weight484.95 g/mol
Exact Mass484.16
IUPAC NameN-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(-c3ccccc3)cc(C(F)(F)F)c2)nc2c(Cl)cccc12
InChIInChI=1S/C26H24ClF3N4/c1-34(2)13-7-12-31-25-21-10-6-11-22(27)23(21)32-24(33-25)19-14-18(17-8-4-3-5-9-17)15-20(16-19)26(28,29)30/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,31,32,33)
InChIKeyHPYOKQTXTFLFQZ-UHFFFAOYSA-N
XLogP7.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 57.00
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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Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402499) is N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cc(-c3ccccc3)cc(C(F)(F)F)c2)nc2c(Cl)cccc12.
What is the InChIKey of N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HPYOKQTXTFLFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4/c1-34(2)13-7-12-31-25-21-10-6-11-22(27)23(21)32-24(33-25)19-14-18(17-8-4-3-5-9-17)15-20(16-19)26(28,29)30/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,31,32,33).
What are the key properties of N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 484.95 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).