3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one

C19H19N2O2+ — CID 11795652

IUPAC3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one
SMILESCOc1ccccc1-n1c(C)[n+](-c2ccccc2)c(C)cc1=O
InChIInChI=1S/C19H19N2O2/c1-14-13-19(22)21(17-11-7-8-12-18(17)23-3)15(2)20(14)16-9-5-4-6-10-16/h4-13H,1-3H3/q+1
InChIKeyKYAMCGAHADIMHD-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.74
Rot. Bonds3

About 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one

3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one (PubChem CID 11795652) has the molecular formula C19H19N2O2+ and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one
PubChem CID11795652
Molecular FormulaC19H19N2O2+
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one
SMILESCOc1ccccc1-n1c(C)[n+](-c2ccccc2)c(C)cc1=O
InChIInChI=1S/C19H19N2O2/c1-14-13-19(22)21(17-11-7-8-12-18(17)23-3)15(2)20(14)16-9-5-4-6-10-16/h4-13H,1-3H3/q+1
InChIKeyKYAMCGAHADIMHD-UHFFFAOYSA-N
XLogP2.74
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one (CID 11795652) is 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one is COc1ccccc1-n1c(C)[n+](-c2ccccc2)c(C)cc1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one?
The InChIKey is KYAMCGAHADIMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O2/c1-14-13-19(22)21(17-11-7-8-12-18(17)23-3)15(2)20(14)16-9-5-4-6-10-16/h4-13H,1-3H3/q+1.
What are the key properties of 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one?
3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one has a molecular weight of 307.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2,6-dimethyl-1-phenylpyrimidin-1-ium-4-one is sourced from PubChem (CID 11795652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).