1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C23H16N4O6 — CID 1336496

IUPAC1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
InChIInChI=1S/C23H16N4O6/c1-14-4-2-3-5-19(14)26-22(29)18(21(28)25-23(26)30)12-15-6-9-17(10-7-15)33-20-11-8-16(13-24-20)27(31)32/h2-13H,1H3,(H,25,28,30)
InChIKeyADONLWIVXQRCAE-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.76
Rot. Bonds5

About 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1336496) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1336496
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Name1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
InChIInChI=1S/C23H16N4O6/c1-14-4-2-3-5-19(14)26-22(29)18(21(28)25-23(26)30)12-15-6-9-17(10-7-15)33-20-11-8-16(13-24-20)27(31)32/h2-13H,1H3,(H,25,28,30)
InChIKeyADONLWIVXQRCAE-UHFFFAOYSA-N
XLogP3.76
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione 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

(5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5349066
1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1372874
(5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5349039
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3984250
(5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126246048
1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1348415
(5Z)-1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2275364
(5E)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126146806
(5E)-1-(2-methylphenyl)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377949
1-(4-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1375932

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1336496) is 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O.
What is the InChIKey of 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ADONLWIVXQRCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6/c1-14-4-2-3-5-19(14)26-22(29)18(21(28)25-23(26)30)12-15-6-9-17(10-7-15)33-20-11-8-16(13-24-20)27(31)32/h2-13H,1H3,(H,25,28,30).
What are the key properties of 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 444.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1336496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).