1-(3-oxopentan-2-yl)pyrimidine-2,4-dione

C9H12N2O3 — CID 64868893

IUPAC1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
SMILESCCC(=O)C(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-3-7(12)6(2)11-5-4-8(13)10-9(11)14/h4-6H,3H2,1-2H3,(H,10,13,14)
InChIKeyMRPMYJIFUAQXCU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.08
Rot. Bonds3

About 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione

1-(3-oxopentan-2-yl)pyrimidine-2,4-dione (PubChem CID 64868893) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
PubChem CID64868893
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
SMILESCCC(=O)C(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-3-7(12)6(2)11-5-4-8(13)10-9(11)14/h4-6H,3H2,1-2H3,(H,10,13,14)
InChIKeyMRPMYJIFUAQXCU-UHFFFAOYSA-N
XLogP0.08
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
(2,4-dioxopyrimidin-1-yl) propanoate
CID 174912968
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione
CID 123307559
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-2,4-dione
CID 102016797
1-(1-hydroxybut-2-enyl)pyrimidine-2,4-dione
CID 66841272
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione (CID 64868893) is 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione is CCC(=O)C(C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
The InChIKey is MRPMYJIFUAQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-7(12)6(2)11-5-4-8(13)10-9(11)14/h4-6H,3H2,1-2H3,(H,10,13,14).
What are the key properties of 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
1-(3-oxopentan-2-yl)pyrimidine-2,4-dione has a molecular weight of 196.21 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopentan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 64868893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).