1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C17H20BrF3N4 — CID 138676771

IUPAC1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1
InChIInChI=1S/C17H20BrF3N4/c1-25(2)13-5-3-12(4-6-13)23-16-22-9-10-7-11(18)8-14(15(10)24-16)17(19,20)21/h7-9,12-13H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyUENPBFHJGCSWML-UHFFFAOYSA-N
MW417.27 g/mol
LogP4.70
Rot. Bonds3

About 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 138676771) has the molecular formula C17H20BrF3N4 and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID138676771
Molecular FormulaC17H20BrF3N4
Molecular Weight417.27 g/mol
Exact Mass416.08
IUPAC Name1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1
InChIInChI=1S/C17H20BrF3N4/c1-25(2)13-5-3-12(4-6-13)23-16-22-9-10-7-11(18)8-14(15(10)24-16)17(19,20)21/h7-9,12-13H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyUENPBFHJGCSWML-UHFFFAOYSA-N
XLogP4.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 138676771) is 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.
What is the InChIKey of 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is UENPBFHJGCSWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N4/c1-25(2)13-5-3-12(4-6-13)23-16-22-9-10-7-11(18)8-14(15(10)24-16)17(19,20)21/h7-9,12-13H,3-6H2,1-2H3,(H,22,23,24).
What are the key properties of 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 417.27 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 138676771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).