N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine

C21H22BrF3N4 — CID 121405619

IUPACN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C)ccc(C)c12
InChIInChI=1S/C21H22BrF3N4/c1-12-5-6-13(2)18-17(12)20(27-8-4-7-26-3)29-19(28-18)14-9-15(21(23,24)25)11-16(22)10-14/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,27,28,29)
InChIKeyLSPIDSKOHOLMQK-UHFFFAOYSA-N
MW467.33 g/mol
LogP5.72
Rot. Bonds6

About N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine

N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 121405619) has the molecular formula C21H22BrF3N4 and a molecular weight of 467.33 g/mol. Its IUPAC name is N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID121405619
Molecular FormulaC21H22BrF3N4
Molecular Weight467.33 g/mol
Exact Mass466.10
IUPAC NameN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C)ccc(C)c12
InChIInChI=1S/C21H22BrF3N4/c1-12-5-6-13(2)18-17(12)20(27-8-4-7-26-3)29-19(28-18)14-9-15(21(23,24)25)11-16(22)10-14/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,27,28,29)
InChIKeyLSPIDSKOHOLMQK-UHFFFAOYSA-N
XLogP5.72
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine (CID 121405619) is N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C)ccc(C)c12.
What is the InChIKey of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The InChIKey is LSPIDSKOHOLMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N4/c1-12-5-6-13(2)18-17(12)20(27-8-4-7-26-3)29-19(28-18)14-9-15(21(23,24)25)11-16(22)10-14/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,27,28,29).
What are the key properties of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 467.33 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 121405619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).