5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C21H25N5O7 — CID 56694198

IUPAC5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C(=O)N(C)C1=O
InChIInChI=1S/C21H25N5O7/c1-22-19(27)15(20(28)23(2)21(22)29)11-14-12-18(26(30)31)17(25-5-9-33-10-6-25)13-16(14)24-3-7-32-8-4-24/h11-13H,3-10H2,1-2H3
InChIKeyVBADTHABOYVAOT-UHFFFAOYSA-N
MW459.46 g/mol
LogP0.70
Rot. Bonds4

About 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 56694198) has the molecular formula C21H25N5O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID56694198
Molecular FormulaC21H25N5O7
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C(=O)N(C)C1=O
InChIInChI=1S/C21H25N5O7/c1-22-19(27)15(20(28)23(2)21(22)29)11-14-12-18(26(30)31)17(25-5-9-33-10-6-25)13-16(14)24-3-7-32-8-4-24/h11-13H,3-10H2,1-2H3
InChIKeyVBADTHABOYVAOT-UHFFFAOYSA-N
XLogP0.70
TPSA125.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 56694198) is 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VBADTHABOYVAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7/c1-22-19(27)15(20(28)23(2)21(22)29)11-14-12-18(26(30)31)17(25-5-9-33-10-6-25)13-16(14)24-3-7-32-8-4-24/h11-13H,3-10H2,1-2H3.
What are the key properties of 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 459.46 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56694198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).