N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C21H21Br2F3N4 — CID 121402790

IUPACN-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c(Br)ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H21Br2F3N4/c1-12-17(23)6-5-16-18(12)28-19(29-20(16)27-7-4-8-30(2)3)13-9-14(21(24,25)26)11-15(22)10-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,27,28,29)
InChIKeyDFLMCOOOVOBNSN-UHFFFAOYSA-N
MW546.23 g/mol
LogP6.51
Rot. Bonds6

About N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402790) has the molecular formula C21H21Br2F3N4 and a molecular weight of 546.23 g/mol. Its IUPAC name is N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402790
Molecular FormulaC21H21Br2F3N4
Molecular Weight546.23 g/mol
Exact Mass544.01
IUPAC NameN-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c(Br)ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H21Br2F3N4/c1-12-17(23)6-5-16-18(12)28-19(29-20(16)27-7-4-8-30(2)3)13-9-14(21(24,25)26)11-15(22)10-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,27,28,29)
InChIKeyDFLMCOOOVOBNSN-UHFFFAOYSA-N
XLogP6.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.23
LogP ≤ 56.51
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-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402790) is N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1c(Br)ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DFLMCOOOVOBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2F3N4/c1-12-17(23)6-5-16-18(12)28-19(29-20(16)27-7-4-8-30(2)3)13-9-14(21(24,25)26)11-15(22)10-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,27,28,29).
What are the key properties of N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 546.23 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).