2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine

C18H15BrFN5O2 — CID 69101382

IUPAC2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
SMILESNc1cc2c(N)nc(-c3ccc(Br)cc3F)nc2cc1OCC1=NCCO1
InChIInChI=1S/C18H15BrFN5O2/c19-9-1-2-10(12(20)5-9)18-24-14-7-15(27-8-16-23-3-4-26-16)13(21)6-11(14)17(22)25-18/h1-2,5-7H,3-4,8,21H2,(H2,22,24,25)
InChIKeyXMVUAWLJDSSPHB-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.17
Rot. Bonds4

About 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine

2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine (PubChem CID 69101382) has the molecular formula C18H15BrFN5O2 and a molecular weight of 432.25 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
PubChem CID69101382
Molecular FormulaC18H15BrFN5O2
Molecular Weight432.25 g/mol
Exact Mass431.04
IUPAC Name2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
SMILESNc1cc2c(N)nc(-c3ccc(Br)cc3F)nc2cc1OCC1=NCCO1
InChIInChI=1S/C18H15BrFN5O2/c19-9-1-2-10(12(20)5-9)18-24-14-7-15(27-8-16-23-3-4-26-16)13(21)6-11(14)17(22)25-18/h1-2,5-7H,3-4,8,21H2,(H2,22,24,25)
InChIKeyXMVUAWLJDSSPHB-UHFFFAOYSA-N
XLogP3.17
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine (CID 69101382) is 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine is Nc1cc2c(N)nc(-c3ccc(Br)cc3F)nc2cc1OCC1=NCCO1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
The InChIKey is XMVUAWLJDSSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O2/c19-9-1-2-10(12(20)5-9)18-24-14-7-15(27-8-16-23-3-4-26-16)13(21)6-11(14)17(22)25-18/h1-2,5-7H,3-4,8,21H2,(H2,22,24,25).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine has a molecular weight of 432.25 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine is sourced from PubChem (CID 69101382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).