(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C21H20N4O5 — CID 5350446

IUPAC(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1C
InChIInChI=1S/C21H20N4O5/c1-12-5-7-15(9-13(12)2)24-20(27)16(19(26)22-21(24)28)10-14-6-8-17(23(3)4)18(11-14)25(29)30/h5-11H,1-4H3,(H,22,26,28)/b16-10-
InChIKeyHTUNCSSHDASLQP-YBEGLDIGSA-N
MW408.41 g/mol
LogP2.94
Rot. Bonds4

About (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5350446) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5350446
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1C
InChIInChI=1S/C21H20N4O5/c1-12-5-7-15(9-13(12)2)24-20(27)16(19(26)22-21(24)28)10-14-6-8-17(23(3)4)18(11-14)25(29)30/h5-11H,1-4H3,(H,22,26,28)/b16-10-
InChIKeyHTUNCSSHDASLQP-YBEGLDIGSA-N
XLogP2.94
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
(5E)-1-(3,4-dimethylphenyl)-5-[[4-[ethyl(methyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1363058
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 880655
(5E)-1-(3,4-dimethylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2276165
1-(3,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6833645
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5237569
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074921

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 5350446) is (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1C.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is HTUNCSSHDASLQP-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-12-5-7-15(9-13(12)2)24-20(27)16(19(26)22-21(24)28)10-14-6-8-17(23(3)4)18(11-14)25(29)30/h5-11H,1-4H3,(H,22,26,28)/b16-10-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 408.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5350446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).