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

C18H17ClN2O6 — CID 10668263

IUPAC3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1-c1ccccc1O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H16N2O2.ClHO4/c1-12-17(14-8-4-3-5-9-14)18(22)19-13(2)20(12)15-10-6-7-11-16(15)21;2-1(3,4)5/h3-11,21H,1-2H3;(H,2,3,4,5)
InChIKeyJZUSIRLWWUXUKU-UHFFFAOYSA-N
MW392.80 g/mol
LogP-2.11
Rot. Bonds2

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

3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate (PubChem CID 10668263) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
PubChem CID10668263
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1-c1ccccc1O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H16N2O2.ClHO4/c1-12-17(14-8-4-3-5-9-14)18(22)19-13(2)20(12)15-10-6-7-11-16(15)21;2-1(3,4)5/h3-11,21H,1-2H3;(H,2,3,4,5)
InChIKeyJZUSIRLWWUXUKU-UHFFFAOYSA-N
XLogP-2.11
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
The IUPAC name of 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate (CID 10668263) is 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate.
What is the SMILES notation for 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
The canonical SMILES for 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate is Cc1[nH]c(=O)c(-c2ccccc2)c(C)[n+]1-c1ccccc1O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
The InChIKey is JZUSIRLWWUXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2.ClHO4/c1-12-17(14-8-4-3-5-9-14)18(22)19-13(2)20(12)15-10-6-7-11-16(15)21;2-1(3,4)5/h3-11,21H,1-2H3;(H,2,3,4,5).
What are the key properties of 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate?
3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate has a molecular weight of 392.80 g/mol, XLogP of -2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate is sourced from PubChem (CID 10668263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).