7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C22H22BrF3N4O — CID 23537157

IUPAC7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(Br)cc3n2)CC(C)O1
InChIInChI=1S/C22H22BrF3N4O/c1-13-10-30(11-14(2)31-13)12-20-28-19-9-16(23)5-8-18(19)21(29-20)27-17-6-3-15(4-7-17)22(24,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,27,28,29)
InChIKeyPJBJBUOWNASCCA-UHFFFAOYSA-N
MW495.34 g/mol
LogP5.76
Rot. Bonds4

About 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 23537157) has the molecular formula C22H22BrF3N4O and a molecular weight of 495.34 g/mol. Its IUPAC name is 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID23537157
Molecular FormulaC22H22BrF3N4O
Molecular Weight495.34 g/mol
Exact Mass494.09
IUPAC Name7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(Br)cc3n2)CC(C)O1
InChIInChI=1S/C22H22BrF3N4O/c1-13-10-30(11-14(2)31-13)12-20-28-19-9-16(23)5-8-18(19)21(29-20)27-17-6-3-15(4-7-17)22(24,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,27,28,29)
InChIKeyPJBJBUOWNASCCA-UHFFFAOYSA-N
XLogP5.76
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 23537157) is 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is CC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(Br)cc3n2)CC(C)O1.
What is the InChIKey of 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is PJBJBUOWNASCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O/c1-13-10-30(11-14(2)31-13)12-20-28-19-9-16(23)5-8-18(19)21(29-20)27-17-6-3-15(4-7-17)22(24,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,27,28,29).
What are the key properties of 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 495.34 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23537157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).