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

C20H19BrClF3N4 — CID 121402784

IUPACN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(Cl)cccc12
InChIInChI=1S/C20H19BrClF3N4/c1-29(2)8-4-7-26-19-15-5-3-6-16(22)17(15)27-18(28-19)12-9-13(20(23,24)25)11-14(21)10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,27,28)
InChIKeyHMMJEMRLCYKHBL-UHFFFAOYSA-N
MW487.75 g/mol
LogP6.10
Rot. Bonds6

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

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402784) has the molecular formula C20H19BrClF3N4 and a molecular weight of 487.75 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402784
Molecular FormulaC20H19BrClF3N4
Molecular Weight487.75 g/mol
Exact Mass486.04
IUPAC NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(Cl)cccc12
InChIInChI=1S/C20H19BrClF3N4/c1-29(2)8-4-7-26-19-15-5-3-6-16(22)17(15)27-18(28-19)12-9-13(20(23,24)25)11-14(21)10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,27,28)
InChIKeyHMMJEMRLCYKHBL-UHFFFAOYSA-N
XLogP6.10
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 56.10
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-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402784) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(Cl)cccc12.
What is the InChIKey of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HMMJEMRLCYKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClF3N4/c1-29(2)8-4-7-26-19-15-5-3-6-16(22)17(15)27-18(28-19)12-9-13(20(23,24)25)11-14(21)10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 487.75 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).