3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one

C18H17N2O2+ — CID 10739295

IUPAC3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1-c1cccc(O)c1
InChIInChI=1S/C18H16N2O2/c1-12-17(14-7-4-3-5-8-14)18(22)19-13(2)20(12)15-9-6-10-16(21)11-15/h3-11,21H,1-2H3/p+1
InChIKeyPTALSNICMZLZGU-UHFFFAOYSA-O
MW293.35 g/mol
LogP2.64
Rot. Bonds2

About 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one

3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one (PubChem CID 10739295) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one
PubChem CID10739295
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1-c1cccc(O)c1
InChIInChI=1S/C18H16N2O2/c1-12-17(14-7-4-3-5-8-14)18(22)19-13(2)20(12)15-9-6-10-16(21)11-15/h3-11,21H,1-2H3/p+1
InChIKeyPTALSNICMZLZGU-UHFFFAOYSA-O
XLogP2.64
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
CID 10668263
methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
CID 10574863
4-hydroxy-5-methyl-3,6-diphenyl-1H-pyridin-2-one
CID 54683716
2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
CID 10567304
4-hydroxy-8-methyl-3-phenyl-1H-quinolin-2-one
CID 54705757
4-(3-hydroxyphenyl)-5-methyl-1,3-dihydroimidazol-2-one
CID 105444052
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
4-methyl-3,6-diphenyl-1H-pyridin-2-one
CID 621416
4,8-dihydroxy-3-phenyl-1H-quinolin-2-one
CID 110272879
1-(3-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
CID 10779980
4-hydroxy-3,8-diphenyl-1H-quinolin-2-one
CID 54705759
4-hydroxy-8-methoxy-3-phenyl-1H-quinolin-2-one
CID 54683181

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one (CID 10739295) is 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one is Cc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1-c1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one?
The InChIKey is PTALSNICMZLZGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O2/c1-12-17(14-7-4-3-5-8-14)18(22)19-13(2)20(12)15-9-6-10-16(21)11-15/h3-11,21H,1-2H3/p+1.
What are the key properties of 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one?
3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one has a molecular weight of 293.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 10739295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).