(2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one

C12H17N3O — CID 18660111

IUPAC(2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one
SMILESC[C@H]1CC(=O)CCN1CCc1cncnc1
InChIInChI=1S/C12H17N3O/c1-10-6-12(16)3-5-15(10)4-2-11-7-13-9-14-8-11/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyHOUNWHQGUZRHGJ-JTQLQIEISA-N
MW219.29 g/mol
LogP1.07
Rot. Bonds3

About (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one

(2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one (PubChem CID 18660111) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one
PubChem CID18660111
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one
SMILESC[C@H]1CC(=O)CCN1CCc1cncnc1
InChIInChI=1S/C12H17N3O/c1-10-6-12(16)3-5-15(10)4-2-11-7-13-9-14-8-11/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyHOUNWHQGUZRHGJ-JTQLQIEISA-N
XLogP1.07
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one?
The IUPAC name of (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one (CID 18660111) is (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one.
What is the SMILES notation for (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one?
The canonical SMILES for (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one is C[C@H]1CC(=O)CCN1CCc1cncnc1.
What is the InChIKey of (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one?
The InChIKey is HOUNWHQGUZRHGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O/c1-10-6-12(16)3-5-15(10)4-2-11-7-13-9-14-8-11/h7-10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one?
(2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one has a molecular weight of 219.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one is sourced from PubChem (CID 18660111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).