1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone

C12H16N2O2 — CID 65334515

IUPAC1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CCOCC2)nc1C
InChIInChI=1S/C12H16N2O2/c1-8-11(9(2)15)7-13-12(14-8)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyPKADKTTXKNOKDS-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.88
Rot. Bonds2

About 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone

1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone (PubChem CID 65334515) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone
PubChem CID65334515
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CCOCC2)nc1C
InChIInChI=1S/C12H16N2O2/c1-8-11(9(2)15)7-13-12(14-8)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyPKADKTTXKNOKDS-UHFFFAOYSA-N
XLogP1.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone (CID 65334515) is 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(C2CCOCC2)nc1C.
What is the InChIKey of 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone?
The InChIKey is PKADKTTXKNOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-11(9(2)15)7-13-12(14-8)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone?
1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone has a molecular weight of 220.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 65334515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).