6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine

C18H18BrN3O — CID 1189445

IUPAC6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine
SMILESCC(C)COc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIInChI=1S/C18H18BrN3O/c1-12(2)10-23-15-6-4-14(5-7-15)22-18-16-9-13(19)3-8-17(16)20-11-21-18/h3-9,11-12H,10H2,1-2H3,(H,20,21,22)
InChIKeyWJCXHCLVPGXCJS-UHFFFAOYSA-N
MW372.27 g/mol
LogP5.17
Rot. Bonds5

About 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine

6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine (PubChem CID 1189445) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine
PubChem CID1189445
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine
SMILESCC(C)COc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIInChI=1S/C18H18BrN3O/c1-12(2)10-23-15-6-4-14(5-7-15)22-18-16-9-13(19)3-8-17(16)20-11-21-18/h3-9,11-12H,10H2,1-2H3,(H,20,21,22)
InChIKeyWJCXHCLVPGXCJS-UHFFFAOYSA-N
XLogP5.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.27
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine (CID 1189445) is 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine is CC(C)COc1ccc(Nc2ncnc3ccc(Br)cc23)cc1.
What is the InChIKey of 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine?
The InChIKey is WJCXHCLVPGXCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-12(2)10-23-15-6-4-14(5-7-15)22-18-16-9-13(19)3-8-17(16)20-11-21-18/h3-9,11-12H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine?
6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine has a molecular weight of 372.27 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(2-methylpropoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 1189445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).