5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium

C18H23N2+ — CID 140881322

IUPAC5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
SMILES[2H]C1(c2cnc[n+](C)c2-c2ccccc2C)CCCCC1
InChIInChI=1S/C18H23N2/c1-14-8-6-7-11-16(14)18-17(12-19-13-20(18)2)15-9-4-3-5-10-15/h6-8,11-13,15H,3-5,9-10H2,1-2H3/q+1/i15D
InChIKeyVHONOBOTDABZJQ-RWFJLFJASA-N
MW268.40 g/mol
LogP3.93
Rot. Bonds2

About 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium

5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium (PubChem CID 140881322) has the molecular formula C18H23N2+ and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium.

Molecular Properties

Compound Name5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
PubChem CID140881322
Molecular FormulaC18H23N2+
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
SMILES[2H]C1(c2cnc[n+](C)c2-c2ccccc2C)CCCCC1
InChIInChI=1S/C18H23N2/c1-14-8-6-7-11-16(14)18-17(12-19-13-20(18)2)15-9-4-3-5-10-15/h6-8,11-13,15H,3-5,9-10H2,1-2H3/q+1/i15D
InChIKeyVHONOBOTDABZJQ-RWFJLFJASA-N
XLogP3.93
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine
CID 169277780
3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
CID 140881375
3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881300
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-cyclopentyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclohexyl)-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;methane
CID 159676786
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
CID 140830158
5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830101
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
5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
CID 162785540

Frequently Asked Questions

What is the IUPAC name of 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium?
The IUPAC name of 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium (CID 140881322) is 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium.
What is the SMILES notation for 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium?
The canonical SMILES for 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium is [2H]C1(c2cnc[n+](C)c2-c2ccccc2C)CCCCC1.
What is the InChIKey of 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium?
The InChIKey is VHONOBOTDABZJQ-RWFJLFJASA-N. The full InChI is InChI=1S/C18H23N2/c1-14-8-6-7-11-16(14)18-17(12-19-13-20(18)2)15-9-4-3-5-10-15/h6-8,11-13,15H,3-5,9-10H2,1-2H3/q+1/i15D.
What are the key properties of 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium?
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium has a molecular weight of 268.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium is sourced from PubChem (CID 140881322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).