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

C27H26ClF3N4 — CID 121402792

IUPACN-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H26ClF3N4/c1-17-8-6-10-22-24(17)33-25(34-26(22)32-12-7-13-35(2)3)19-14-18(15-20(16-19)27(29,30)31)21-9-4-5-11-23(21)28/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,32,33,34)
InChIKeyVOEMJXZMWTYVSU-UHFFFAOYSA-N
MW498.98 g/mol
LogP7.31
Rot. Bonds7

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

N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402792) has the molecular formula C27H26ClF3N4 and a molecular weight of 498.98 g/mol. Its IUPAC name is N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402792
Molecular FormulaC27H26ClF3N4
Molecular Weight498.98 g/mol
Exact Mass498.18
IUPAC NameN-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H26ClF3N4/c1-17-8-6-10-22-24(17)33-25(34-26(22)32-12-7-13-35(2)3)19-14-18(15-20(16-19)27(29,30)31)21-9-4-5-11-23(21)28/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,32,33,34)
InChIKeyVOEMJXZMWTYVSU-UHFFFAOYSA-N
XLogP7.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 57.31
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-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402792) is N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4Cl)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is VOEMJXZMWTYVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4/c1-17-8-6-10-22-24(17)33-25(34-26(22)32-12-7-13-35(2)3)19-14-18(15-20(16-19)27(29,30)31)21-9-4-5-11-23(21)28/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,32,33,34).
What are the key properties of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 498.98 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).