1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H19N5O4 — CID 101074287

IUPAC1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2c(N3CCCC3)cnn(C)c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C16H19N5O4/c1-18-13(22)11(14(23)19(2)16(18)25)8-10-12(21-6-4-5-7-21)9-17-20(3)15(10)24/h8-9H,4-7H2,1-3H3
InChIKeyPOIJRLVPBOCYFZ-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.19
Rot. Bonds2

About 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 101074287) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID101074287
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2c(N3CCCC3)cnn(C)c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C16H19N5O4/c1-18-13(22)11(14(23)19(2)16(18)25)8-10-12(21-6-4-5-7-21)9-17-20(3)15(10)24/h8-9H,4-7H2,1-3H3
InChIKeyPOIJRLVPBOCYFZ-UHFFFAOYSA-N
XLogP-0.19
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.19
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': '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-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 101074287) is 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2c(N3CCCC3)cnn(C)c2=O)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is POIJRLVPBOCYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-18-13(22)11(14(23)19(2)16(18)25)8-10-12(21-6-4-5-7-21)9-17-20(3)15(10)24/h8-9H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 345.36 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 101074287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).