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

C14H15N3O — CID 157428636

IUPAC3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C14H15N3O/c1-10(2)13(18)8-14-16-7-5-12(17-14)11-4-3-6-15-9-11/h3-7,9-10H,8H2,1-2H3
InChIKeyJXYCKPNIMLAMRL-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.31
Rot. Bonds4

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

3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one (PubChem CID 157428636) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one
PubChem CID157428636
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C14H15N3O/c1-10(2)13(18)8-14-16-7-5-12(17-14)11-4-3-6-15-9-11/h3-7,9-10H,8H2,1-2H3
InChIKeyJXYCKPNIMLAMRL-UHFFFAOYSA-N
XLogP2.31
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one (CID 157428636) is 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one is CC(C)C(=O)Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one?
The InChIKey is JXYCKPNIMLAMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10(2)13(18)8-14-16-7-5-12(17-14)11-4-3-6-15-9-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one?
3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one has a molecular weight of 241.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one is sourced from PubChem (CID 157428636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).