2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one

C9H12N2O2 — CID 103446634

IUPAC2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one
SMILESCCC(C)(O)C(=O)c1cncnc1
InChIInChI=1S/C9H12N2O2/c1-3-9(2,13)8(12)7-4-10-6-11-5-7/h4-6,13H,3H2,1-2H3
InChIKeyQDQALGAAAAPFNS-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.82
Rot. Bonds3

About 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one

2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one (PubChem CID 103446634) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one
PubChem CID103446634
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one
SMILESCCC(C)(O)C(=O)c1cncnc1
InChIInChI=1S/C9H12N2O2/c1-3-9(2,13)8(12)7-4-10-6-11-5-7/h4-6,13H,3H2,1-2H3
InChIKeyQDQALGAAAAPFNS-UHFFFAOYSA-N
XLogP0.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2,2,3-trimethyl-1-pyrimidin-5-ylbutan-1-one
CID 116573570
2-hydroxy-2-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 103446599
2-ethyl-2-(pyrimidine-5-carbonylamino)butanoic acid
CID 102921592
2-hydroxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 103446695
2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one
CID 126978897
sodium;hydride;pyrimidine-5-carboxylic acid
CID 174431799
2-hydroxy-1-pyrimidin-5-ylbutan-1-one
CID 103452977
2-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)butan-1-one
CID 103446963
N'-ethylpyrimidine-5-carbohydrazide
CID 140545121
2-propyl-1-pyrimidin-5-ylpentan-1-one
CID 114965876
1-(4-bromo-1-ethylpyrazol-5-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446694
acetonitrile;pyrimidine-5-carboxylic acid
CID 174645465

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one (CID 103446634) is 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one is CCC(C)(O)C(=O)c1cncnc1.
What is the InChIKey of 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one?
The InChIKey is QDQALGAAAAPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-9(2,13)8(12)7-4-10-6-11-5-7/h4-6,13H,3H2,1-2H3.
What are the key properties of 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one?
2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one has a molecular weight of 180.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one is sourced from PubChem (CID 103446634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).