ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine

C15H26N3+ — CID 91389448

IUPACethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine
SMILESCC.CC.C[C@H]1N=CC=CN1c1cccc[n+]1C
InChIInChI=1S/C11H14N3.2C2H6/c1-10-12-7-5-9-14(10)11-6-3-4-8-13(11)2;2*1-2/h3-10H,1-2H3;2*1-2H3/q+1;;/t10-;;/m0../s1
InChIKeyNETDNYXVNMCSHA-XRIOVQLTSA-N
MW248.39 g/mol
LogP3.31
Rot. Bonds1

About ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine

ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine (PubChem CID 91389448) has the molecular formula C15H26N3+ and a molecular weight of 248.39 g/mol. Its IUPAC name is ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine.

Molecular Properties

Compound Nameethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine
PubChem CID91389448
Molecular FormulaC15H26N3+
Molecular Weight248.39 g/mol
Exact Mass248.21
IUPAC Nameethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine
SMILESCC.CC.C[C@H]1N=CC=CN1c1cccc[n+]1C
InChIInChI=1S/C11H14N3.2C2H6/c1-10-12-7-5-9-14(10)11-6-3-4-8-13(11)2;2*1-2/h3-10H,1-2H3;2*1-2H3/q+1;;/t10-;;/m0../s1
InChIKeyNETDNYXVNMCSHA-XRIOVQLTSA-N
XLogP3.31
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
1-methyl-2-(2-methyl-3-phenyl-2H-imidazol-1-yl)pyridin-1-ium
CID 76712040
2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
2-imidazol-1-yl-1-methylpyridin-1-ium
CID 19742632
(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 58240298
2-fluoro-1-phenyl-2H-pyrimidine
CID 150800597
1,2-dimethylpyridin-1-ium;ethane;methane
CID 161162083
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
CID 126957614
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1,2-dimethyl-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-3-olate
CID 58738750
11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 162296711

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine?
The IUPAC name of ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine (CID 91389448) is ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine.
What is the SMILES notation for ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine?
The canonical SMILES for ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine is CC.CC.C[C@H]1N=CC=CN1c1cccc[n+]1C.
What is the InChIKey of ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine?
The InChIKey is NETDNYXVNMCSHA-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H14N3.2C2H6/c1-10-12-7-5-9-14(10)11-6-3-4-8-13(11)2;2*1-2/h3-10H,1-2H3;2*1-2H3/q+1;;/t10-;;/m0../s1.
What are the key properties of ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine?
ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine has a molecular weight of 248.39 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine is sourced from PubChem (CID 91389448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).