3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C22H17N5O5 — CID 126206524

IUPAC3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(/C=N\n2cnc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H17N5O5/c1-2-31-20-11-15(7-9-19(20)32-21-10-8-16(13-23-21)27(29)30)12-25-26-14-24-18-6-4-3-5-17(18)22(26)28/h3-14H,2H2,1H3/b25-12-
InChIKeyHPWKZJSPOXRYQA-ROTLSHHCSA-N
MW431.41 g/mol
LogP3.77
Rot. Bonds7

About 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126206524) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126206524
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(/C=N\n2cnc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H17N5O5/c1-2-31-20-11-15(7-9-19(20)32-21-10-8-16(13-23-21)27(29)30)12-25-26-14-24-18-6-4-3-5-17(18)22(26)28/h3-14H,2H2,1H3/b25-12-
InChIKeyHPWKZJSPOXRYQA-ROTLSHHCSA-N
XLogP3.77
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one 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

3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126310063
3-[(Z)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 6304404
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
CID 737857
2-cyclohexyl-3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126302015
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126215968
(4E)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126206488
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126217803
3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312216
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 126206183
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126205804
3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126292892
3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126289272

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126206524) is 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(/C=N\n2cnc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is HPWKZJSPOXRYQA-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-2-31-20-11-15(7-9-19(20)32-21-10-8-16(13-23-21)27(29)30)12-25-26-14-24-18-6-4-3-5-17(18)22(26)28/h3-14H,2H2,1H3/b25-12-.
What are the key properties of 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?
3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 431.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126206524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).