6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine

C23H17F2N5O — CID 144501376

IUPAC6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine
SMILESC=C/C(=C\N=C)c1nc(NCc2cnco2)c2cc(-c3ccc(F)cc3F)ccc2n1
InChIInChI=1S/C23H17F2N5O/c1-3-14(10-26-2)22-29-21-7-4-15(18-6-5-16(24)9-20(18)25)8-19(21)23(30-22)28-12-17-11-27-13-31-17/h3-11,13H,1-2,12H2,(H,28,29,30)/b14-10+
InChIKeyAZNHGDWHYMOAEF-GXDHUFHOSA-N
MW417.42 g/mol
LogP5.40
Rot. Bonds7

About 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine

6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine (PubChem CID 144501376) has the molecular formula C23H17F2N5O and a molecular weight of 417.42 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine
PubChem CID144501376
Molecular FormulaC23H17F2N5O
Molecular Weight417.42 g/mol
Exact Mass417.14
IUPAC Name6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine
SMILESC=C/C(=C\N=C)c1nc(NCc2cnco2)c2cc(-c3ccc(F)cc3F)ccc2n1
InChIInChI=1S/C23H17F2N5O/c1-3-14(10-26-2)22-29-21-7-4-15(18-6-5-16(24)9-20(18)25)8-19(21)23(30-22)28-12-17-11-27-13-31-17/h3-11,13H,1-2,12H2,(H,28,29,30)/b14-10+
InChIKeyAZNHGDWHYMOAEF-GXDHUFHOSA-N
XLogP5.40
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine (CID 144501376) is 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine is C=C/C(=C\N=C)c1nc(NCc2cnco2)c2cc(-c3ccc(F)cc3F)ccc2n1.
What is the InChIKey of 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine?
The InChIKey is AZNHGDWHYMOAEF-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H17F2N5O/c1-3-14(10-26-2)22-29-21-7-4-15(18-6-5-16(24)9-20(18)25)8-19(21)23(30-22)28-12-17-11-27-13-31-17/h3-11,13H,1-2,12H2,(H,28,29,30)/b14-10+.
What are the key properties of 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine?
6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine has a molecular weight of 417.42 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-2-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]-N-(1,3-oxazol-5-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 144501376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).