3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one

C11H16N2O — CID 63199109

IUPAC3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one
SMILESCc1nccc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C11H16N2O/c1-8-12-6-5-9(13-8)7-10(14)11(2,3)4/h5-6H,7H2,1-4H3
InChIKeyCTZPXPSPWARAKM-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.94
Rot. Bonds2

About 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one

3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one (PubChem CID 63199109) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one
PubChem CID63199109
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one
SMILESCc1nccc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C11H16N2O/c1-8-12-6-5-9(13-8)7-10(14)11(2,3)4/h5-6H,7H2,1-4H3
InChIKeyCTZPXPSPWARAKM-UHFFFAOYSA-N
XLogP1.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
CID 119084151
1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 144559566
2,2-dimethyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 115529797
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
3-amino-2,2,3-trimethyl-N-[(2-methylpyrimidin-4-yl)methyl]butanamide
CID 65269676
2-[ethyl-[(2-methylpyrimidin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 115529576
tert-butyl 2-[(2-methylpyrimidin-4-yl)methylamino]acetate
CID 61016078
3-methyl-3-[(2-methylpyrimidin-4-yl)amino]butanoic acid
CID 64701760
4-(2-chloroethyl)-2-methylpyrimidine
CID 115529496
1-(4-methoxypyrimidin-2-yl)-3,3-dimethylbutan-2-one
CID 63199342
4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine
CID 63203324
3-[(2-methylpyrimidin-4-yl)methylamino]pyrazine-2-carboxylic acid
CID 62711849

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one (CID 63199109) is 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one is Cc1nccc(CC(=O)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one?
The InChIKey is CTZPXPSPWARAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-8-12-6-5-9(13-8)7-10(14)11(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one?
3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 63199109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).