2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one

C13H21N3O — CID 136896441

IUPAC2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC[C@H]1CCCCN1Cc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O/c1-3-11-6-4-5-7-16(11)9-12-14-10(2)8-13(17)15-12/h8,11H,3-7,9H2,1-2H3,(H,14,15,17)/t11-/m0/s1
InChIKeyFQVWMFCOERMUCB-NSHDSACASA-N
MW235.33 g/mol
LogP1.84
Rot. Bonds3

About 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136896441) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136896441
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC[C@H]1CCCCN1Cc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O/c1-3-11-6-4-5-7-16(11)9-12-14-10(2)8-13(17)15-12/h8,11H,3-7,9H2,1-2H3,(H,14,15,17)/t11-/m0/s1
InChIKeyFQVWMFCOERMUCB-NSHDSACASA-N
XLogP1.84
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one (CID 136896441) is 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one is CC[C@H]1CCCCN1Cc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FQVWMFCOERMUCB-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-11-6-4-5-7-16(11)9-12-14-10(2)8-13(17)15-12/h8,11H,3-7,9H2,1-2H3,(H,14,15,17)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 235.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136896441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).