6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine

C18H17BrFN3O — CID 59242064

IUPAC6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine
SMILESCCOc1ccc(N(C)c2nc(C)nc3ccc(Br)cc23)cc1F
InChIInChI=1S/C18H17BrFN3O/c1-4-24-17-8-6-13(10-15(17)20)23(3)18-14-9-12(19)5-7-16(14)21-11(2)22-18/h5-10H,4H2,1-3H3
InChIKeyAOXPGNQTPUQUIF-UHFFFAOYSA-N
MW390.26 g/mol
LogP5.01
Rot. Bonds4

About 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine

6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine (PubChem CID 59242064) has the molecular formula C18H17BrFN3O and a molecular weight of 390.26 g/mol. Its IUPAC name is 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine
PubChem CID59242064
Molecular FormulaC18H17BrFN3O
Molecular Weight390.26 g/mol
Exact Mass389.05
IUPAC Name6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine
SMILESCCOc1ccc(N(C)c2nc(C)nc3ccc(Br)cc23)cc1F
InChIInChI=1S/C18H17BrFN3O/c1-4-24-17-8-6-13(10-15(17)20)23(3)18-14-9-12(19)5-7-16(14)21-11(2)22-18/h5-10H,4H2,1-3H3
InChIKeyAOXPGNQTPUQUIF-UHFFFAOYSA-N
XLogP5.01
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.26
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine?
The IUPAC name of 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine (CID 59242064) is 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine?
The canonical SMILES for 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine is CCOc1ccc(N(C)c2nc(C)nc3ccc(Br)cc23)cc1F.
What is the InChIKey of 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine?
The InChIKey is AOXPGNQTPUQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O/c1-4-24-17-8-6-13(10-15(17)20)23(3)18-14-9-12(19)5-7-16(14)21-11(2)22-18/h5-10H,4H2,1-3H3.
What are the key properties of 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine?
6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine has a molecular weight of 390.26 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylquinazolin-4-amine is sourced from PubChem (CID 59242064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).