1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C21H22N4O4 — CID 3717942

IUPAC1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C21H22N4O4/c1-23(18-6-4-5-11-22-18)12-13-29-16-9-7-15(8-10-16)14-17-19(26)24(2)21(28)25(3)20(17)27/h4-11,14H,12-13H2,1-3H3
InChIKeyBAGMRRMMBFVQTQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.03
Rot. Bonds6

About 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3717942) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3717942
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C21H22N4O4/c1-23(18-6-4-5-11-22-18)12-13-29-16-9-7-15(8-10-16)14-17-19(26)24(2)21(28)25(3)20(17)27/h4-11,14H,12-13H2,1-3H3
InChIKeyBAGMRRMMBFVQTQ-UHFFFAOYSA-N
XLogP2.03
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3717942) is 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BAGMRRMMBFVQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-23(18-6-4-5-11-22-18)12-13-29-16-9-7-15(8-10-16)14-17-19(26)24(2)21(28)25(3)20(17)27/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 394.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3717942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).