6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine

C22H24BrN3O — CID 91517572

IUPAC6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine
SMILESCC1(C)CCC(Oc2cc(Br)cc3cnc(Nc4ccccc4)nc23)CC1
InChIInChI=1S/C22H24BrN3O/c1-22(2)10-8-18(9-11-22)27-19-13-16(23)12-15-14-24-21(26-20(15)19)25-17-6-4-3-5-7-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,24,25,26)
InChIKeyZNBBXGAZLBYNLV-UHFFFAOYSA-N
MW426.36 g/mol
LogP6.48
Rot. Bonds4

About 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine

6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine (PubChem CID 91517572) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine
PubChem CID91517572
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine
SMILESCC1(C)CCC(Oc2cc(Br)cc3cnc(Nc4ccccc4)nc23)CC1
InChIInChI=1S/C22H24BrN3O/c1-22(2)10-8-18(9-11-22)27-19-13-16(23)12-15-14-24-21(26-20(15)19)25-17-6-4-3-5-7-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,24,25,26)
InChIKeyZNBBXGAZLBYNLV-UHFFFAOYSA-N
XLogP6.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine?
The IUPAC name of 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine (CID 91517572) is 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine.
What is the SMILES notation for 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine?
The canonical SMILES for 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine is CC1(C)CCC(Oc2cc(Br)cc3cnc(Nc4ccccc4)nc23)CC1.
What is the InChIKey of 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine?
The InChIKey is ZNBBXGAZLBYNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-22(2)10-8-18(9-11-22)27-19-13-16(23)12-15-14-24-21(26-20(15)19)25-17-6-4-3-5-7-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,24,25,26).
What are the key properties of 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine?
6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine has a molecular weight of 426.36 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine is sourced from PubChem (CID 91517572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).