N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide

C22H16FN5O3 — CID 72737073

IUPACN-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2ncnc(Nc3ccc(F)cc3)c2c1
InChIInChI=1S/C22H16FN5O3/c23-15-3-5-16(6-4-15)27-22-19-12-17(7-10-20(19)24-13-25-22)26-21(29)11-14-1-8-18(9-2-14)28(30)31/h1-10,12-13H,11H2,(H,26,29)(H,24,25,27)
InChIKeyHYQLYDHVYOGYHH-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.60
Rot. Bonds6

About N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide

N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 72737073) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
PubChem CID72737073
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC NameN-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2ncnc(Nc3ccc(F)cc3)c2c1
InChIInChI=1S/C22H16FN5O3/c23-15-3-5-16(6-4-15)27-22-19-12-17(7-10-20(19)24-13-25-22)26-21(29)11-14-1-8-18(9-2-14)28(30)31/h1-10,12-13H,11H2,(H,26,29)(H,24,25,27)
InChIKeyHYQLYDHVYOGYHH-UHFFFAOYSA-N
XLogP4.60
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[4-(4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 175520373
4-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 164578004
N-hydroxy-4-[2-[[4-(4-methylanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164578005
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 10982042
2-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylquinazolin-6-yl)acetamide
CID 53140564
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
N-hydroxy-4-[2-[[4-(4-methoxyanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164577998
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861
4-N-(4-fluorophenyl)quinazoline-4,6-diamine
CID 64590257
N-[4-(3,4-difluoroanilino)quinazolin-6-yl]-2-(methylamino)acetamide
CID 19365861

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide (CID 72737073) is N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2ncnc(Nc3ccc(F)cc3)c2c1.
What is the InChIKey of N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is HYQLYDHVYOGYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c23-15-3-5-16(6-4-15)27-22-19-12-17(7-10-20(19)24-13-25-22)26-21(29)11-14-1-8-18(9-2-14)28(30)31/h1-10,12-13H,11H2,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide?
N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 417.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 72737073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).