3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one

C11H18N2O — CID 70093830

IUPAC3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one
SMILESCC1N=CC=CN1C(=O)CC(C)(C)C
InChIInChI=1S/C11H18N2O/c1-9-12-6-5-7-13(9)10(14)8-11(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyUAUBBRDBAOUJIM-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.20
Rot. Bonds1

About 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one

3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one (PubChem CID 70093830) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one
PubChem CID70093830
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one
SMILESCC1N=CC=CN1C(=O)CC(C)(C)C
InChIInChI=1S/C11H18N2O/c1-9-12-6-5-7-13(9)10(14)8-11(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyUAUBBRDBAOUJIM-UHFFFAOYSA-N
XLogP2.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one (CID 70093830) is 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one is CC1N=CC=CN1C(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one?
The InChIKey is UAUBBRDBAOUJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9-12-6-5-7-13(9)10(14)8-11(2,3)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one?
3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-2H-pyrimidin-1-yl)butan-1-one is sourced from PubChem (CID 70093830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).