N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium

C13H12N3Y- — CID 164937480

IUPACN-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium
SMILES[H]/[C-]=N/c1[c-]nc[n+](C)c1-c1ccccc1C.[Y]
InChIInChI=1S/C13H12N3.Y/c1-10-6-4-5-7-11(10)13-12(14-2)8-15-9-16(13)3;/h2,4-7,9H,1,3H3;/q-1;
InChIKeyAMCYXVWIXNVXHY-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.89
Rot. Bonds2

About N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium

N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium (PubChem CID 164937480) has the molecular formula C13H12N3Y- and a molecular weight of 299.17 g/mol. Its IUPAC name is N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium.

Molecular Properties

Compound NameN-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium
PubChem CID164937480
Molecular FormulaC13H12N3Y-
Molecular Weight299.17 g/mol
Exact Mass299.01
IUPAC NameN-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium
SMILES[H]/[C-]=N/c1[c-]nc[n+](C)c1-c1ccccc1C.[Y]
InChIInChI=1S/C13H12N3.Y/c1-10-6-4-5-7-11(10)13-12(14-2)8-15-9-16(13)3;/h2,4-7,9H,1,3H3;/q-1;
InChIKeyAMCYXVWIXNVXHY-UHFFFAOYSA-N
XLogP1.89
TPSA29.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-methyl-6-(2-methylphenyl)-4H-pyridazin-1-ium-4-id-5-yl]methanimine;yttrium
CID 164937417
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-ethenyl-1-methyl-2-(2-methylphenyl)-3H-pyridin-1-ium-3-ide;yttrium
CID 164937411
1-cyclohexyl-N-[1-methyl-6-(2-methylphenyl)-4H-pyridazin-1-ium-4-id-5-yl]methanimine;yttrium
CID 169277675
1,3,5-trimethyl-2-(2-methylphenyl)-6-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 140944401
CID 169301164
CID 169301164
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
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
CID 155610288
1-cyclopentyl-N-[1-methyl-6-(2-methylphenyl)pyrimidin-1-ium-5-yl]methanimine
CID 169277780
1-methyl-2-(2-methylphenyl)-3-phenyl-4H-pyridin-1-ium-4-ide;yttrium
CID 172528303

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium?
The IUPAC name of N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium (CID 164937480) is N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium.
What is the SMILES notation for N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium?
The canonical SMILES for N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium is [H]/[C-]=N/c1[c-]nc[n+](C)c1-c1ccccc1C.[Y].
What is the InChIKey of N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium?
The InChIKey is AMCYXVWIXNVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3.Y/c1-10-6-4-5-7-11(10)13-12(14-2)8-15-9-16(13)3;/h2,4-7,9H,1,3H3;/q-1;.
What are the key properties of N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium?
N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium has a molecular weight of 299.17 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-6-(2-methylphenyl)-4H-pyrimidin-1-ium-4-id-5-yl]methanimine;yttrium is sourced from PubChem (CID 164937480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).