N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

C22H15ClFN5O2 — CID 136781494

IUPACN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESO=C(N/N=C\c1c(F)cccc1Cl)c1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H15ClFN5O2/c23-17-5-3-6-18(24)16(17)12-25-29-20(30)13-8-10-14(11-9-13)26-22-27-19-7-2-1-4-15(19)21(31)28-22/h1-12H,(H,29,30)(H2,26,27,28,31)/b25-12-
InChIKeyPAACCZUFYQXWSG-ROTLSHHCSA-N
MW435.85 g/mol
LogP4.22
Rot. Bonds5

About N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (PubChem CID 136781494) has the molecular formula C22H15ClFN5O2 and a molecular weight of 435.85 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
PubChem CID136781494
Molecular FormulaC22H15ClFN5O2
Molecular Weight435.85 g/mol
Exact Mass435.09
IUPAC NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESO=C(N/N=C\c1c(F)cccc1Cl)c1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H15ClFN5O2/c23-17-5-3-6-18(24)16(17)12-25-29-20(30)13-8-10-14(11-9-13)26-22-27-19-7-2-1-4-15(19)21(31)28-22/h1-12H,(H,29,30)(H2,26,27,28,31)/b25-12-
InChIKeyPAACCZUFYQXWSG-ROTLSHHCSA-N
XLogP4.22
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781512
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781521
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781471
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781481
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3961948
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781488
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781507
4-bromo-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzamide
CID 5339119
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1-hydroxynaphthalene-2-carboxamide
CID 6019936
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135788637
N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridine-2-carboxamide
CID 847586

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (CID 136781494) is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is O=C(N/N=C\c1c(F)cccc1Cl)c1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The InChIKey is PAACCZUFYQXWSG-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H15ClFN5O2/c23-17-5-3-6-18(24)16(17)12-25-29-20(30)13-8-10-14(11-9-13)26-22-27-19-7-2-1-4-15(19)21(31)28-22/h1-12H,(H,29,30)(H2,26,27,28,31)/b25-12-.
What are the key properties of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide has a molecular weight of 435.85 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 136781494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).