5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane

C11H16N2O3 — CID 177340504

IUPAC5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane
SMILESCC.CC(=O)C1=CN(C)C(=C=O)N(C)C1=O
InChIInChI=1S/C9H10N2O3.C2H6/c1-6(13)7-4-10(2)8(5-12)11(3)9(7)14;1-2/h4H,1-3H3;1-2H3
InChIKeyDFWIOKAKHWGGAR-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.56
Rot. Bonds1

About 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane

5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane (PubChem CID 177340504) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane.

Molecular Properties

Compound Name5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane
PubChem CID177340504
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane
SMILESCC.CC(=O)C1=CN(C)C(=C=O)N(C)C1=O
InChIInChI=1S/C9H10N2O3.C2H6/c1-6(13)7-4-10(2)8(5-12)11(3)9(7)14;1-2/h4H,1-3H3;1-2H3
InChIKeyDFWIOKAKHWGGAR-UHFFFAOYSA-N
XLogP0.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-6-amino-1,3-dimethyluracil
CID 320023
5-acetyl-1-allyl-2,4(1H,3H)-pyrimidinedione
CID 1484302
5-acetyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
5-Acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 71755660
1,3-Dimethyl-5-ethyluracil
CID 141656
5-acetyl-1-isopentylpyrimidine-2,4(1H,3H)-dione
CID 901795
5-Acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione
CID 4196548
5-acetyl-1-methyl-2,4(1H,3H)-pyrimidinedione
CID 1483607
5-Acetyl-3-ethylpyrimidine-2,4(1h,3h)-dione
CID 80643763
5-Methyl-1,3-bis(3-oxobutyl)pyrimidine-2,4-dione
CID 134833394
5-Acetyl-1-(2,2-difluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80649445
5-Acetyl-3-methyl-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 80649874

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane?
The IUPAC name of 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane (CID 177340504) is 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane.
What is the SMILES notation for 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane?
The canonical SMILES for 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane is CC.CC(=O)C1=CN(C)C(=C=O)N(C)C1=O.
What is the InChIKey of 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane?
The InChIKey is DFWIOKAKHWGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3.C2H6/c1-6(13)7-4-10(2)8(5-12)11(3)9(7)14;1-2/h4H,1-3H3;1-2H3.
What are the key properties of 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane?
5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane has a molecular weight of 224.26 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane is sourced from PubChem (CID 177340504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).