2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine

C82H90N12+4 — CID 159006689

IUPAC2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine
SMILESCCc1ncc(-c2ccc(-c3ccccc3C)[n+](C)c2)cn1.Cc1ccccc1-c1ccc(-c2cnc(C(C)C)nc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cnc(C3CCCC3)nc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cnc(CC(C)C)nc2)c[n+]1C
InChIInChI=1S/C22H24N3.C21H24N3.C20H22N3.C19H20N3/c1-16-7-3-6-10-20(16)21-12-11-18(15-25(21)2)19-13-23-22(24-14-19)17-8-4-5-9-17;1-15(2)11-21-22-12-18(13-23-21)17-9-10-20(24(4)14-17)19-8-6-5-7-16(19)3;1-14(2)20-21-11-17(12-22-20)16-9-10-19(23(4)13-16)18-8-6-5-7-15(18)3;1-4-19-20-11-16(12-21-19)15-9-10-18(22(3)13-15)17-8-6-5-7-14(17)2/h3,6-7,10-15,17H,4-5,8-9H2,1-2H3;5-10,12-15H,11H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3/q4*+1
InChIKeyHCXOQCVMOWNZIR-UHFFFAOYSA-N
MW1243.71 g/mol
LogP16.32
Rot. Bonds13

About 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine

2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine (PubChem CID 159006689) has the molecular formula C82H90N12+4 and a molecular weight of 1243.71 g/mol. Its IUPAC name is 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine
PubChem CID159006689
Molecular FormulaC82H90N12+4
Molecular Weight1243.71 g/mol
Exact Mass1242.74
IUPAC Name2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine
SMILESCCc1ncc(-c2ccc(-c3ccccc3C)[n+](C)c2)cn1.Cc1ccccc1-c1ccc(-c2cnc(C(C)C)nc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cnc(C3CCCC3)nc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cnc(CC(C)C)nc2)c[n+]1C
InChIInChI=1S/C22H24N3.C21H24N3.C20H22N3.C19H20N3/c1-16-7-3-6-10-20(16)21-12-11-18(15-25(21)2)19-13-23-22(24-14-19)17-8-4-5-9-17;1-15(2)11-21-22-12-18(13-23-21)17-9-10-20(24(4)14-17)19-8-6-5-7-16(19)3;1-14(2)20-21-11-17(12-22-20)16-9-10-19(23(4)13-16)18-8-6-5-7-15(18)3;1-4-19-20-11-16(12-21-19)15-9-10-18(22(3)13-15)17-8-6-5-7-14(17)2/h3,6-7,10-15,17H,4-5,8-9H2,1-2H3;5-10,12-15H,11H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3/q4*+1
InChIKeyHCXOQCVMOWNZIR-UHFFFAOYSA-N
XLogP16.32
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.71
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine with MolForge

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Related Compounds

5-(6-cyclopentyl-3-pyridinyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(6-ethyl-3-pyridinyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[6-(2-methylpropyl)-3-pyridinyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(6-propan-2-yl-3-pyridinyl)pyridin-1-ium
CID 159690276
5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162242211
5-(6-ethyl-3-pyridinyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[6-(2-methylpropyl)-3-pyridinyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(6-propan-2-yl-3-pyridinyl)pyridin-1-ium
CID 157439075
5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 159467188
5-(4-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(3-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3-propan-2-ylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 160818380
5-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777927
6-(2-cyclopentylpyrimidin-5-yl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;6-[2-(2,2-dimethylpropyl)pyrimidin-5-yl]-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-[2-(2-methylpropyl)pyrimidin-5-yl]-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-(5-methylpyrazin-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-(2-methylpyrimidin-5-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-(2-propan-2-ylpyrimidin-5-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 159005863
5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777940
5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159678541
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706
5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 160511733
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(3-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 161078328

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine?
The IUPAC name of 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine (CID 159006689) is 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine is CCc1ncc(-c2ccc(-c3ccccc3C)[n+](C)c2)cn1.Cc1ccccc1-c1ccc(-c2cnc(C(C)C)nc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cnc(C3CCCC3)nc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cnc(CC(C)C)nc2)c[n+]1C.
What is the InChIKey of 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine?
The InChIKey is HCXOQCVMOWNZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3.C21H24N3.C20H22N3.C19H20N3/c1-16-7-3-6-10-20(16)21-12-11-18(15-25(21)2)19-13-23-22(24-14-19)17-8-4-5-9-17;1-15(2)11-21-22-12-18(13-23-21)17-9-10-20(24(4)14-17)19-8-6-5-7-16(19)3;1-14(2)20-21-11-17(12-22-20)16-9-10-19(23(4)13-16)18-8-6-5-7-15(18)3;1-4-19-20-11-16(12-21-19)15-9-10-18(22(3)13-15)17-8-6-5-7-14(17)2/h3,6-7,10-15,17H,4-5,8-9H2,1-2H3;5-10,12-15H,11H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3/q4*+1.
What are the key properties of 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine?
2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine has a molecular weight of 1243.71 g/mol, XLogP of 16.32, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 159006689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).