1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium

C22H27N2+ — CID 21342161

IUPAC1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium
SMILESCC1=CC(C)=[N+](c2c(C)cccc2C)CN1c1c(C)cccc1C
InChIInChI=1S/C22H27N2/c1-15-9-7-10-16(2)21(15)23-14-24(20(6)13-19(23)5)22-17(3)11-8-12-18(22)4/h7-13H,14H2,1-6H3/q+1
InChIKeyYTUWOEXQGHBBAZ-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.41
Rot. Bonds2

About 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium

1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium (PubChem CID 21342161) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium
PubChem CID21342161
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium
SMILESCC1=CC(C)=[N+](c2c(C)cccc2C)CN1c1c(C)cccc1C
InChIInChI=1S/C22H27N2/c1-15-9-7-10-16(2)21(15)23-14-24(20(6)13-19(23)5)22-17(3)11-8-12-18(22)4/h7-13H,14H2,1-6H3/q+1
InChIKeyYTUWOEXQGHBBAZ-UHFFFAOYSA-N
XLogP5.41
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium?
The IUPAC name of 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium (CID 21342161) is 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium.
What is the SMILES notation for 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium?
The canonical SMILES for 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium is CC1=CC(C)=[N+](c2c(C)cccc2C)CN1c1c(C)cccc1C.
What is the InChIKey of 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium?
The InChIKey is YTUWOEXQGHBBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2/c1-15-9-7-10-16(2)21(15)23-14-24(20(6)13-19(23)5)22-17(3)11-8-12-18(22)4/h7-13H,14H2,1-6H3/q+1.
What are the key properties of 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium?
1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium has a molecular weight of 319.47 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium is sourced from PubChem (CID 21342161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).