5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium

C12H19N3O4 — CID 16682001

IUPAC5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium
SMILESC=CCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O.C[NH+](C)C
InChIInChI=1S/C9H10N2O4.C3H9N/c1-3-4-11-8(14)6(5(2)12)7(13)10-9(11)15;1-4(2)3/h3,14H,1,4H2,2H3,(H,10,13,15);1-3H3
InChIKeyAISUYHJELUZJQB-UHFFFAOYSA-N
MW269.30 g/mol
LogP-2.24
Rot. Bonds3

About 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium

5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium (PubChem CID 16682001) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium.

Molecular Properties

Compound Name5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium
PubChem CID16682001
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium
SMILESC=CCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O.C[NH+](C)C
InChIInChI=1S/C9H10N2O4.C3H9N/c1-3-4-11-8(14)6(5(2)12)7(13)10-9(11)15;1-4(2)3/h3,14H,1,4H2,2H3,(H,10,13,15);1-3H3
InChIKeyAISUYHJELUZJQB-UHFFFAOYSA-N
XLogP-2.24
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium?
The IUPAC name of 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium (CID 16682001) is 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium.
What is the SMILES notation for 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium?
The canonical SMILES for 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium is C=CCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O.C[NH+](C)C.
What is the InChIKey of 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium?
The InChIKey is AISUYHJELUZJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.C3H9N/c1-3-4-11-8(14)6(5(2)12)7(13)10-9(11)15;1-4(2)3/h3,14H,1,4H2,2H3,(H,10,13,15);1-3H3.
What are the key properties of 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium?
5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium has a molecular weight of 269.30 g/mol, XLogP of -2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate;trimethylazanium is sourced from PubChem (CID 16682001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).