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

C23H26BrF3N4 — CID 121402819

IUPACN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)c1cccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H26BrF3N4/c1-14(2)18-7-5-8-19-20(18)29-21(30-22(19)28-9-6-10-31(3)4)15-11-16(23(25,26)27)13-17(24)12-15/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,28,29,30)
InChIKeyFQWKLLGLJFEKRQ-UHFFFAOYSA-N
MW495.39 g/mol
LogP6.57
Rot. Bonds7

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

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402819) has the molecular formula C23H26BrF3N4 and a molecular weight of 495.39 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402819
Molecular FormulaC23H26BrF3N4
Molecular Weight495.39 g/mol
Exact Mass494.13
IUPAC NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)c1cccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H26BrF3N4/c1-14(2)18-7-5-8-19-20(18)29-21(30-22(19)28-9-6-10-31(3)4)15-11-16(23(25,26)27)13-17(24)12-15/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,28,29,30)
InChIKeyFQWKLLGLJFEKRQ-UHFFFAOYSA-N
XLogP6.57
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 56.57
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-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402819) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CC(C)c1cccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FQWKLLGLJFEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N4/c1-14(2)18-7-5-8-19-20(18)29-21(30-22(19)28-9-6-10-31(3)4)15-11-16(23(25,26)27)13-17(24)12-15/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,28,29,30).
What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 495.39 g/mol, XLogP of 6.57, 7 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-propan-2-ylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).