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

C21H19BrF6N4 — CID 121402781

IUPACN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H19BrF6N4/c1-32(2)8-4-7-29-19-15-5-3-6-16(21(26,27)28)17(15)30-18(31-19)12-9-13(20(23,24)25)11-14(22)10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,29,30,31)
InChIKeyUWKWLFKAENXDHM-UHFFFAOYSA-N
MW521.30 g/mol
LogP6.46
Rot. Bonds6

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

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402781) has the molecular formula C21H19BrF6N4 and a molecular weight of 521.30 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402781
Molecular FormulaC21H19BrF6N4
Molecular Weight521.30 g/mol
Exact Mass520.07
IUPAC NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H19BrF6N4/c1-32(2)8-4-7-29-19-15-5-3-6-16(21(26,27)28)17(15)30-18(31-19)12-9-13(20(23,24)25)11-14(22)10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,29,30,31)
InChIKeyUWKWLFKAENXDHM-UHFFFAOYSA-N
XLogP6.46
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.30
LogP ≤ 56.46
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-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402781) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UWKWLFKAENXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF6N4/c1-32(2)8-4-7-29-19-15-5-3-6-16(21(26,27)28)17(15)30-18(31-19)12-9-13(20(23,24)25)11-14(22)10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,29,30,31).
What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 521.30 g/mol, XLogP of 6.46, 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-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).