2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate

C13H15ClN2O5 — CID 10567304

IUPAC2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H14N2O.ClHO4/c1-9-12(11-7-5-4-6-8-11)13(16)14-10(2)15(9)3;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)
InChIKeyQJWQGPJRWXEJEH-UHFFFAOYSA-N
MW314.72 g/mol
LogP-3.27
Rot. Bonds1

About 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate

2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate (PubChem CID 10567304) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate.

Molecular Properties

Compound Name2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
PubChem CID10567304
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H14N2O.ClHO4/c1-9-12(11-7-5-4-6-8-11)13(16)14-10(2)15(9)3;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)
InChIKeyQJWQGPJRWXEJEH-UHFFFAOYSA-N
XLogP-3.27
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-(3-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one
CID 10739295
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
4-methyl-3,6-diphenyl-1H-pyridin-2-one
CID 621416
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
4-hydroxy-8-methyl-3-phenyl-1H-quinolin-2-one
CID 54705757
2-chloro-4-hydroxy-3-methyl-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54702832
4-hydroxy-3,8-diphenyl-1H-quinolin-2-one
CID 54705759
5-methyl-4,6-diphenyl-1H-pyridin-2-one
CID 14120548
5-methyl-6-phenyl-1,4-dihydropyrazine-2,3-dione
CID 121221963
4-hydroxy-1,3-dimethyl-5-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135520434

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
The IUPAC name of 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate (CID 10567304) is 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate.
What is the SMILES notation for 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
The canonical SMILES for 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate is Cc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
The InChIKey is QJWQGPJRWXEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.ClHO4/c1-9-12(11-7-5-4-6-8-11)13(16)14-10(2)15(9)3;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5).
What are the key properties of 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate has a molecular weight of 314.72 g/mol, XLogP of -3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate is sourced from PubChem (CID 10567304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).