3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one

C12H18N2O — CID 63198950

IUPAC3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one
SMILESCC(C)C(=O)Cc1cc(C(C)C)ncn1
InChIInChI=1S/C12H18N2O/c1-8(2)11-5-10(13-7-14-11)6-12(15)9(3)4/h5,7-9H,6H2,1-4H3
InChIKeyIIKDZLUXZMDTSE-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.37
Rot. Bonds4

About 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one

3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one (PubChem CID 63198950) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one
PubChem CID63198950
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one
SMILESCC(C)C(=O)Cc1cc(C(C)C)ncn1
InChIInChI=1S/C12H18N2O/c1-8(2)11-5-10(13-7-14-11)6-12(15)9(3)4/h5,7-9H,6H2,1-4H3
InChIKeyIIKDZLUXZMDTSE-UHFFFAOYSA-N
XLogP2.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one (CID 63198950) is 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one is CC(C)C(=O)Cc1cc(C(C)C)ncn1.
What is the InChIKey of 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one?
The InChIKey is IIKDZLUXZMDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-8(2)11-5-10(13-7-14-11)6-12(15)9(3)4/h5,7-9H,6H2,1-4H3.
What are the key properties of 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one?
3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-propan-2-ylpyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 63198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).