2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one

C13H22N3O+ — CID 135737084

IUPAC2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C[NH+]2C[C@@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C13H21N3O/c1-9-4-10(2)7-16(6-9)8-12-14-11(3)5-13(17)15-12/h5,9-10H,4,6-8H2,1-3H3,(H,14,15,17)/p+1/t9-,10-/m0/s1
InChIKeyLGGCXDXBASLRDT-UWVGGRQHSA-O
MW236.34 g/mol
LogP0.14
Rot. Bonds2

About 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135737084) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135737084
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC Name2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C[NH+]2C[C@@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C13H21N3O/c1-9-4-10(2)7-16(6-9)8-12-14-11(3)5-13(17)15-12/h5,9-10H,4,6-8H2,1-3H3,(H,14,15,17)/p+1/t9-,10-/m0/s1
InChIKeyLGGCXDXBASLRDT-UWVGGRQHSA-O
XLogP0.14
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-Methyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135472863
2-Isopropyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135472879
2-Cyclopropyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135416704
4-methyl-2-piperidin-3-yl-1H-pyrimidin-6-one
CID 136103141
2-isopropyl-6-[(2-methylpiperidino)methyl]-4(3H)-pyrimidinone
CID 136046574
2-isopropyl-6-[(4-methylpiperidino)methyl]-4(3H)-pyrimidinone
CID 136046576
6-(1-azepanylmethyl)-2-isopropyl-4(3H)-pyrimidinone
CID 136046577
6-(1,4'-bipiperidin-1'-ylmethyl)-2-isopropylpyrimidin-4(3{H})-one
CID 136087954
6-[(4-cyclohexylpiperazino)methyl]-2-isopropyl-4(3H)-pyrimidinone
CID 136087957
2-[(3,5-Dimethylpiperidino)methyl]-6-methyl-4-pyrimidinol
CID 135485286
2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
CID 136896441
4-methyl-2-piperidin-3-yl-1H-pyrimidin-6-one;hydrochloride
CID 137014964

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one (CID 135737084) is 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C[NH+]2C[C@@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LGGCXDXBASLRDT-UWVGGRQHSA-O. The full InChI is InChI=1S/C13H21N3O/c1-9-4-10(2)7-16(6-9)8-12-14-11(3)5-13(17)15-12/h5,9-10H,4,6-8H2,1-3H3,(H,14,15,17)/p+1/t9-,10-/m0/s1.
What are the key properties of 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 236.34 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135737084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).