2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one

C14H22N2O — CID 58403886

IUPAC2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one
SMILESCC(C)C(=O)C(Cc1ncccn1)C(C)(C)C
InChIInChI=1S/C14H22N2O/c1-10(2)13(17)11(14(3,4)5)9-12-15-7-6-8-16-12/h6-8,10-11H,9H2,1-5H3
InChIKeyPFWRPMDZEFRKQX-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.91
Rot. Bonds4

About 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one

2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one (PubChem CID 58403886) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one.

Molecular Properties

Compound Name2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one
PubChem CID58403886
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one
SMILESCC(C)C(=O)C(Cc1ncccn1)C(C)(C)C
InChIInChI=1S/C14H22N2O/c1-10(2)13(17)11(14(3,4)5)9-12-15-7-6-8-16-12/h6-8,10-11H,9H2,1-5H3
InChIKeyPFWRPMDZEFRKQX-UHFFFAOYSA-N
XLogP2.91
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
The IUPAC name of 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one (CID 58403886) is 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one.
What is the SMILES notation for 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
The canonical SMILES for 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one is CC(C)C(=O)C(Cc1ncccn1)C(C)(C)C.
What is the InChIKey of 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
The InChIKey is PFWRPMDZEFRKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10(2)13(17)11(14(3,4)5)9-12-15-7-6-8-16-12/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one?
2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one has a molecular weight of 234.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-4-(pyrimidin-2-ylmethyl)hexan-3-one is sourced from PubChem (CID 58403886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).