1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one

C13H18N2O2 — CID 116895459

IUPAC1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one
SMILESCC(=O)Cc1nc(C)cc(C2CCOCC2)n1
InChIInChI=1S/C13H18N2O2/c1-9-7-12(11-3-5-17-6-4-11)15-13(14-9)8-10(2)16/h7,11H,3-6,8H2,1-2H3
InChIKeyLJCPIRUTTJMRRP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.81
Rot. Bonds3

About 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one

1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one (PubChem CID 116895459) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one
PubChem CID116895459
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one
SMILESCC(=O)Cc1nc(C)cc(C2CCOCC2)n1
InChIInChI=1S/C13H18N2O2/c1-9-7-12(11-3-5-17-6-4-11)15-13(14-9)8-10(2)16/h7,11H,3-6,8H2,1-2H3
InChIKeyLJCPIRUTTJMRRP-UHFFFAOYSA-N
XLogP1.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one?
The IUPAC name of 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one (CID 116895459) is 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one?
The canonical SMILES for 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one is CC(=O)Cc1nc(C)cc(C2CCOCC2)n1.
What is the InChIKey of 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one?
The InChIKey is LJCPIRUTTJMRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-7-12(11-3-5-17-6-4-11)15-13(14-9)8-10(2)16/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one?
1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(oxan-4-yl)pyrimidin-2-yl]propan-2-one is sourced from PubChem (CID 116895459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).