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

C22H24BrF3N4 — CID 121402777

IUPACN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1cccc2c(N(C)CCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H24BrF3N4/c1-14-7-5-8-18-19(14)27-20(28-21(18)30(4)10-6-9-29(2)3)15-11-16(22(24,25)26)13-17(23)12-15/h5,7-8,11-13H,6,9-10H2,1-4H3
InChIKeyXDKQNOSRNJTOEP-UHFFFAOYSA-N
MW481.36 g/mol
LogP5.77
Rot. Bonds6

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

N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 121402777) has the molecular formula C22H24BrF3N4 and a molecular weight of 481.36 g/mol. Its IUPAC name is N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID121402777
Molecular FormulaC22H24BrF3N4
Molecular Weight481.36 g/mol
Exact Mass480.11
IUPAC NameN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1cccc2c(N(C)CCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H24BrF3N4/c1-14-7-5-8-18-19(14)27-20(28-21(18)30(4)10-6-9-29(2)3)15-11-16(22(24,25)26)13-17(23)12-15/h5,7-8,11-13H,6,9-10H2,1-4H3
InChIKeyXDKQNOSRNJTOEP-UHFFFAOYSA-N
XLogP5.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 121402777) is N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine is Cc1cccc2c(N(C)CCCN(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-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is XDKQNOSRNJTOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N4/c1-14-7-5-8-18-19(14)27-20(28-21(18)30(4)10-6-9-29(2)3)15-11-16(22(24,25)26)13-17(23)12-15/h5,7-8,11-13H,6,9-10H2,1-4H3.
What are the key properties of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 481.36 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 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-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 121402777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).