1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one

C12H18N2O3 — CID 12656667

IUPAC1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCOc1cc(CC(=O)C(C)(C)C)nc(OC)n1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)9(15)6-8-7-10(16-4)14-11(13-8)17-5/h7H,6H2,1-5H3
InChIKeyKJMRJFKONCNICY-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.65
Rot. Bonds4

About 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one

1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one (PubChem CID 12656667) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one
PubChem CID12656667
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCOc1cc(CC(=O)C(C)(C)C)nc(OC)n1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)9(15)6-8-7-10(16-4)14-11(13-8)17-5/h7H,6H2,1-5H3
InChIKeyKJMRJFKONCNICY-UHFFFAOYSA-N
XLogP1.65
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one (CID 12656667) is 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one is COc1cc(CC(=O)C(C)(C)C)nc(OC)n1.
What is the InChIKey of 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The InChIKey is KJMRJFKONCNICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)9(15)6-8-7-10(16-4)14-11(13-8)17-5/h7H,6H2,1-5H3.
What are the key properties of 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one?
1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one has a molecular weight of 238.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12656667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).