(5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C11H10N4O3S — CID 2209680

IUPAC(5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1
InChIInChI=1S/C11H10N4O3S/c1-15-9(17)7(8(16)14-11(15)18)3-6-4-12-10(19-2)13-5-6/h3-5H,1-2H3,(H,14,16,18)/b7-3-
InChIKeyFIEIAFICELKSOR-CLTKARDFSA-N
MW278.29 g/mol
LogP0.29
Rot. Bonds2

About (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2209680) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2209680
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name(5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1
InChIInChI=1S/C11H10N4O3S/c1-15-9(17)7(8(16)14-11(15)18)3-6-4-12-10(19-2)13-5-6/h3-5H,1-2H3,(H,14,16,18)/b7-3-
InChIKeyFIEIAFICELKSOR-CLTKARDFSA-N
XLogP0.29
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.29
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': '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 (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2209680) is (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1.
What is the InChIKey of (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FIEIAFICELKSOR-CLTKARDFSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-15-9(17)7(8(16)14-11(15)18)3-6-4-12-10(19-2)13-5-6/h3-5H,1-2H3,(H,14,16,18)/b7-3-.
What are the key properties of (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 278.29 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-methyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2209680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).