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

C74H119N16+5 — CID 161472079

About 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

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 (PubChem CID 161472079) has the molecular formula C74H119N16+5 and a molecular weight of 1232.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161472079
• Molecular Formula: C74H119N16+5
• Molecular Weight: 1232.88 g/mol
• Exact Mass: 1231.98
• IUPAC Name: 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
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1ccnc[n+]1C.Cc1ccncc1-c1ccnc[n+]1C.Cc1cnccc1-c1ccnc[n+]1C.Cc1cncnc1-c1nccc[n+]1C.Cc1ncncc1-c1nccc[n+]1C
• InChI: InChI=1S/C12H13N2.2C11H12N3.2C10H11N4.10C2H6/c1-10-5-3-4-6-11(10)12-7-8-13-9-14(12)2;1-9-7-12-5-3-10(9)11-4-6-13-8-14(11)2;1-9-3-5-12-7-10(9)11-4-6-13-8-14(11)2;1-8-9(6-11-7-13-8)10-12-4-3-5-14(10)2;1-8-6-11-7-13-9(8)10-12-4-3-5-14(10)2;10*1-2/h3-9H,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;10*1-2H3/q5*+1
• InChIKey: RAPDCTJFRAJTFO-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 161.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.88
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1ccnc[n+]1C.Cc1ccncc1-c1ccnc[n+]1C.Cc1cnccc1-c1ccnc[n+]1C.Cc1cncnc1-c1nccc[n+]1C.Cc1ncncc1-c1nccc[n+]1C.

What is the InChIKey of 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?

The InChIKey is RAPDCTJFRAJTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2.2C11H12N3.2C10H11N4.10C2H6/c1-10-5-3-4-6-11(10)12-7-8-13-9-14(12)2;1-9-7-12-5-3-10(9)11-4-6-13-8-14(11)2;1-9-3-5-12-7-10(9)11-4-6-13-8-14(11)2;1-8-9(6-11-7-13-8)10-12-4-3-5-14(10)2;1-8-6-11-7-13-9(8)10-12-4-3-5-14(10)2;10*1-2/h3-9H,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 1232.88 g/mol, XLogP of 16.04, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161472079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).