N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C20H19Br2F3N4 — CID 121402806

IUPACN-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C20H19Br2F3N4/c1-29(2)7-3-6-26-19-16-11-14(21)4-5-17(16)27-18(28-19)12-8-13(20(23,24)25)10-15(22)9-12/h4-5,8-11H,3,6-7H2,1-2H3,(H,26,27,28)
InChIKeyDQBGYPKZQWJKRO-UHFFFAOYSA-N
MW532.20 g/mol
LogP6.20
Rot. Bonds6

About N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402806) has the molecular formula C20H19Br2F3N4 and a molecular weight of 532.20 g/mol. Its IUPAC name is N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402806
Molecular FormulaC20H19Br2F3N4
Molecular Weight532.20 g/mol
Exact Mass529.99
IUPAC NameN-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C20H19Br2F3N4/c1-29(2)7-3-6-26-19-16-11-14(21)4-5-17(16)27-18(28-19)12-8-13(20(23,24)25)10-15(22)9-12/h4-5,8-11H,3,6-7H2,1-2H3,(H,26,27,28)
InChIKeyDQBGYPKZQWJKRO-UHFFFAOYSA-N
XLogP6.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.20
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402806) is N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2ccc(Br)cc12.
What is the InChIKey of N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DQBGYPKZQWJKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2F3N4/c1-29(2)7-3-6-26-19-16-11-14(21)4-5-17(16)27-18(28-19)12-8-13(20(23,24)25)10-15(22)9-12/h4-5,8-11H,3,6-7H2,1-2H3,(H,26,27,28).
What are the key properties of N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 532.20 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).