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

C10H14N2O — CID 63198909

IUPAC3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one
SMILESCc1cc(CC(=O)C(C)C)ncn1
InChIInChI=1S/C10H14N2O/c1-7(2)10(13)5-9-4-8(3)11-6-12-9/h4,6-7H,5H2,1-3H3
InChIKeySJQPSMVYAWBVIH-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.55
Rot. Bonds3

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

3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one (PubChem CID 63198909) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one
PubChem CID63198909
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one
SMILESCc1cc(CC(=O)C(C)C)ncn1
InChIInChI=1S/C10H14N2O/c1-7(2)10(13)5-9-4-8(3)11-6-12-9/h4,6-7H,5H2,1-3H3
InChIKeySJQPSMVYAWBVIH-UHFFFAOYSA-N
XLogP1.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.55
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-methylpyrimidin-4-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one (CID 63198909) is 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one is Cc1cc(CC(=O)C(C)C)ncn1.
What is the InChIKey of 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one?
The InChIKey is SJQPSMVYAWBVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7(2)10(13)5-9-4-8(3)11-6-12-9/h4,6-7H,5H2,1-3H3.
What are the key properties of 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one?
3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one has a molecular weight of 178.24 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methylpyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 63198909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).