ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine

C72H117N18+5 — CID 159094123

IUPACethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccnc1-c1cccn[n+]1C.Cc1cccnc1-c1cncn[n+]1C.Cc1cccnc1-c1ncnc[n+]1C.Cc1ncncc1-c1cccc[n+]1C.Cc1ncncc1-c1nccc[n+]1C
InChIInChI=1S/2C11H12N3.3C10H11N4.10C2H6/c1-9-5-3-7-12-11(9)10-6-4-8-13-14(10)2;1-9-10(7-12-8-13-9)11-5-3-4-6-14(11)2;1-8-9(6-11-7-13-8)10-12-4-3-5-14(10)2;1-8-4-3-5-12-9(8)10-13-6-11-7-14(10)2;1-8-4-3-5-12-10(8)9-6-11-7-13-14(9)2;10*1-2/h2*3-8H,1-2H3;3*3-7H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;
InChIKeyBYCWYAILVQTYTE-UHFFFAOYSA-N
MW1234.85 g/mol
LogP14.83
Rot. Bonds5

About ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine

ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine (PubChem CID 159094123) has the molecular formula C72H117N18+5 and a molecular weight of 1234.85 g/mol. Its IUPAC name is ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine.

Molecular Properties

Compound Nameethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
PubChem CID159094123
Molecular FormulaC72H117N18+5
Molecular Weight1234.85 g/mol
Exact Mass1233.97
IUPAC Nameethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccnc1-c1cccn[n+]1C.Cc1cccnc1-c1cncn[n+]1C.Cc1cccnc1-c1ncnc[n+]1C.Cc1ncncc1-c1cccc[n+]1C.Cc1ncncc1-c1nccc[n+]1C
InChIInChI=1S/2C11H12N3.3C10H11N4.10C2H6/c1-9-5-3-7-12-11(9)10-6-4-8-13-14(10)2;1-9-10(7-12-8-13-9)11-5-3-4-6-14(11)2;1-8-9(6-11-7-13-8)10-12-4-3-5-14(10)2;1-8-4-3-5-12-9(8)10-13-6-11-7-14(10)2;1-8-4-3-5-12-10(8)9-6-11-7-13-14(9)2;10*1-2/h2*3-8H,1-2H3;3*3-7H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;
InChIKeyBYCWYAILVQTYTE-UHFFFAOYSA-N
XLogP14.83
TPSA186.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.85
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-methyl-6-(2-methylphenyl)pyrimidin-1-ium;1-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-6-(4-methyl-3-pyridinyl)pyrimidin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
CID 161472079
1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium
CID 155651053
ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
CID 161308659
1-methyl-2-(2-methyl-3-pyridinyl)-1,3,5-triazin-1-ium
CID 123678019
5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
CID 123928207
3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylpyridine;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-5-methylpyrimidine;5-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyrimidine;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane
CID 162214427
1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane
CID 160835803
1-methyl-6-(3-methyl-4-pyridinyl)-1,2,4-triazin-1-ium
CID 155790388
ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium
CID 158791543
8-methyl-9-(1-methylpyridin-1-ium-2-yl)benzo[h]quinoline
CID 158880760
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
4-methyl-5-(3-methylphenyl)pyrimidine
CID 178100912

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine?
The IUPAC name of ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine (CID 159094123) is ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine.
What is the SMILES notation for ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine?
The canonical SMILES for ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccnc1-c1cccn[n+]1C.Cc1cccnc1-c1cncn[n+]1C.Cc1cccnc1-c1ncnc[n+]1C.Cc1ncncc1-c1cccc[n+]1C.Cc1ncncc1-c1nccc[n+]1C.
What is the InChIKey of ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine?
The InChIKey is BYCWYAILVQTYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N3.3C10H11N4.10C2H6/c1-9-5-3-7-12-11(9)10-6-4-8-13-14(10)2;1-9-10(7-12-8-13-9)11-5-3-4-6-14(11)2;1-8-9(6-11-7-13-8)10-12-4-3-5-14(10)2;1-8-4-3-5-12-9(8)10-13-6-11-7-14(10)2;1-8-4-3-5-12-10(8)9-6-11-7-13-14(9)2;10*1-2/h2*3-8H,1-2H3;3*3-7H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;.
What are the key properties of ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine?
ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine has a molecular weight of 1234.85 g/mol, XLogP of 14.83, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine is sourced from PubChem (CID 159094123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).