acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one

C10H14N2O4 — CID 174464977

IUPACacetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one
SMILESCC(=O)OC(C)=O.Cc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C6H8N2O.C4H6O3/c1-4-3-6(9)8-5(2)7-4;1-3(5)7-4(2)6/h3H,1-2H3,(H,7,8,9);1-2H3
InChIKeyKWLAQLJPHHYQLA-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.48
Rot. Bonds

About acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one

acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 174464977) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Nameacetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID174464977
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameacetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one
SMILESCC(=O)OC(C)=O.Cc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C6H8N2O.C4H6O3/c1-4-3-6(9)8-5(2)7-4;1-3(5)7-4(2)6/h3H,1-2H3,(H,7,8,9);1-2H3
InChIKeyKWLAQLJPHHYQLA-UHFFFAOYSA-N
XLogP0.48
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one (CID 174464977) is acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one is CC(=O)OC(C)=O.Cc1cc(=O)[nH]c(C)n1.
What is the InChIKey of acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is KWLAQLJPHHYQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.C4H6O3/c1-4-3-6(9)8-5(2)7-4;1-3(5)7-4(2)6/h3H,1-2H3,(H,7,8,9);1-2H3.
What are the key properties of acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one?
acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 226.23 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 174464977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).