5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one

C8H10N2O2 — CID 91358606

IUPAC5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one
SMILESCC(=O)C(C)c1cnc[nH]c1=O
InChIInChI=1S/C8H10N2O2/c1-5(6(2)11)7-3-9-4-10-8(7)12/h3-5H,1-2H3,(H,9,10,12)
InChIKeyQJBIXMPAQXQBFZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.46
Rot. Bonds2

About 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one

5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one (PubChem CID 91358606) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one
PubChem CID91358606
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one
SMILESCC(=O)C(C)c1cnc[nH]c1=O
InChIInChI=1S/C8H10N2O2/c1-5(6(2)11)7-3-9-4-10-8(7)12/h3-5H,1-2H3,(H,9,10,12)
InChIKeyQJBIXMPAQXQBFZ-UHFFFAOYSA-N
XLogP0.46
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate
CID 171865577
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
CID 171857429
5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
CID 171880720
2-[2-(1H-imidazol-5-yl)phenyl]propanoic acid
CID 115029533
1-(1H-imidazol-5-yl)-2-methylpropan-1-one
CID 10197729
2-amino-3-(6-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride
CID 138991408
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
1-bromopropan-2-one;5-methyl-1H-imidazole
CID 157112704
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
5-(3-acetylphenyl)-1H-pyrimidin-6-one
CID 122200465

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one (CID 91358606) is 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one is CC(=O)C(C)c1cnc[nH]c1=O.
What is the InChIKey of 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is QJBIXMPAQXQBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-5(6(2)11)7-3-9-4-10-8(7)12/h3-5H,1-2H3,(H,9,10,12).
What are the key properties of 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one?
5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 166.18 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 91358606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).