1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium

C22H17N2Y- — CID 164937331

IUPAC1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium
SMILESCc1ccccc1-c1[c-]c(-c2[c-]c3ccccc3cc2)nc[n+]1C.[Y]
InChIInChI=1S/C22H17N2.Y/c1-16-7-3-6-10-20(16)22-14-21(23-15-24(22)2)19-12-11-17-8-4-5-9-18(17)13-19;/h3-12,15H,1-2H3;/q-1;
InChIKeyDSGXJNSPYDXHHN-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.30
Rot. Bonds2

About 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium

1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium (PubChem CID 164937331) has the molecular formula C22H17N2Y- and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium.

Molecular Properties

Compound Name1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium
PubChem CID164937331
Molecular FormulaC22H17N2Y-
Molecular Weight398.30 g/mol
Exact Mass398.05
IUPAC Name1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium
SMILESCc1ccccc1-c1[c-]c(-c2[c-]c3ccccc3cc2)nc[n+]1C.[Y]
InChIInChI=1S/C22H17N2.Y/c1-16-7-3-6-10-20(16)22-14-21(23-15-24(22)2)19-12-11-17-8-4-5-9-18(17)13-19;/h3-12,15H,1-2H3;/q-1;
InChIKeyDSGXJNSPYDXHHN-UHFFFAOYSA-N
XLogP4.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
CID 169301164
CID 169301164
1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
CID 167339211
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
1-methyl-6-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-1-ium
CID 159395086
1-methyl-8-(2-methylphenyl)quinolin-1-ium
CID 176621990
1-methyl-2-[2-[4-(2-methylphenyl)phenyl]phenyl]benzene
CID 58892394
iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621866
2-(2-methylphenyl)pyridine
CID 144596153
3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium?
The IUPAC name of 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium (CID 164937331) is 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium.
What is the SMILES notation for 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium?
The canonical SMILES for 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium is Cc1ccccc1-c1[c-]c(-c2[c-]c3ccccc3cc2)nc[n+]1C.[Y].
What is the InChIKey of 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium?
The InChIKey is DSGXJNSPYDXHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2.Y/c1-16-7-3-6-10-20(16)22-14-21(23-15-24(22)2)19-12-11-17-8-4-5-9-18(17)13-19;/h3-12,15H,1-2H3;/q-1;.
What are the key properties of 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium?
1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium has a molecular weight of 398.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium is sourced from PubChem (CID 164937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).