1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine

C18H22N3+ — CID 169277780

IUPAC1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine
SMILESCc1ccccc1-c1c(/N=C/C2CCCC2)cnc[n+]1C
InChIInChI=1S/C18H22N3/c1-14-7-3-6-10-16(14)18-17(12-19-13-21(18)2)20-11-15-8-4-5-9-15/h3,6-7,10-13,15H,4-5,8-9H2,1-2H3/q+1/b20-11+
InChIKeySXOQMIJZUMLZIV-RGVLZGJSSA-N
MW280.39 g/mol
LogP3.77
Rot. Bonds3

About 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine

1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine (PubChem CID 169277780) has the molecular formula C18H22N3+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine.

Molecular Properties

Compound Name1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine
PubChem CID169277780
Molecular FormulaC18H22N3+
Molecular Weight280.39 g/mol
Exact Mass280.18
IUPAC Name1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine
SMILESCc1ccccc1-c1c(/N=C/C2CCCC2)cnc[n+]1C
InChIInChI=1S/C18H22N3/c1-14-7-3-6-10-16(14)18-17(12-19-13-21(18)2)20-11-15-8-4-5-9-15/h3,6-7,10-13,15H,4-5,8-9H2,1-2H3/q+1/b20-11+
InChIKeySXOQMIJZUMLZIV-RGVLZGJSSA-N
XLogP3.77
TPSA29.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881300
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
CID 155610288
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
CID 140881284
1-cyclohexyl-N-[1-methyl-6-(2-methylphenyl)-4H-pyridazin-1-ium-4-id-5-yl]methanimine;yttrium
CID 169277675
16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
CID 140861521
N-[4-[3,4-bis(cyclohexylmethylideneamino)phenyl]-2-(cyclohexylmethylideneamino)phenyl]-1-cyclohexylmethanimine
CID 58810712
5-(2-methylphenyl)pyrimidine
CID 4188102

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine?
The IUPAC name of 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine (CID 169277780) is 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine.
What is the SMILES notation for 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine?
The canonical SMILES for 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine is Cc1ccccc1-c1c(/N=C/C2CCCC2)cnc[n+]1C.
What is the InChIKey of 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine?
The InChIKey is SXOQMIJZUMLZIV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22N3/c1-14-7-3-6-10-16(14)18-17(12-19-13-21(18)2)20-11-15-8-4-5-9-15/h3,6-7,10-13,15H,4-5,8-9H2,1-2H3/q+1/b20-11+.
What are the key properties of 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine?
1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine has a molecular weight of 280.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine is sourced from PubChem (CID 169277780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).