1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C23H29N5O5 — CID 4642858

IUPAC1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCCCC3)cc2N2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C23H29N5O5/c1-24-21(29)17(22(30)25(2)23(24)31)13-16-14-20(28(32)33)19(27-11-7-4-8-12-27)15-18(16)26-9-5-3-6-10-26/h13-15H,3-12H2,1-2H3
InChIKeyBZTVQTUKIKNMBP-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.01
Rot. Bonds4

About 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4642858) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4642858
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCCCC3)cc2N2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C23H29N5O5/c1-24-21(29)17(22(30)25(2)23(24)31)13-16-14-20(28(32)33)19(27-11-7-4-8-12-27)15-18(16)26-9-5-3-6-10-26/h13-15H,3-12H2,1-2H3
InChIKeyBZTVQTUKIKNMBP-UHFFFAOYSA-N
XLogP3.01
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 56694198
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5048192
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 101074287
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 126130328

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4642858) is 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCCCC3)cc2N2CCCCC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BZTVQTUKIKNMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-24-21(29)17(22(30)25(2)23(24)31)13-16-14-20(28(32)33)19(27-11-7-4-8-12-27)15-18(16)26-9-5-3-6-10-26/h13-15H,3-12H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 455.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4642858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).