2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)

C18H28N2O3 — CID 161354189

IUPAC2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.Cc1ccccc1-n1c(C)nccc1=O
InChIInChI=1S/C12H12N2O.2C3H8O/c1-9-5-3-4-6-11(9)14-10(2)13-8-7-12(14)15;2*1-3(2)4/h3-8H,1-2H3;2*3-4H,1-2H3
InChIKeyVOHYORFXRQINRH-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.62
Rot. Bonds1

About 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)

2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol) (PubChem CID 161354189) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol).

Molecular Properties

Compound Name2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)
PubChem CID161354189
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.Cc1ccccc1-n1c(C)nccc1=O
InChIInChI=1S/C12H12N2O.2C3H8O/c1-9-5-3-4-6-11(9)14-10(2)13-8-7-12(14)15;2*1-3(2)4/h3-8H,1-2H3;2*3-4H,1-2H3
InChIKeyVOHYORFXRQINRH-UHFFFAOYSA-N
XLogP2.62
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)?
The IUPAC name of 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol) (CID 161354189) is 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol).
What is the SMILES notation for 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)?
The canonical SMILES for 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol) is CC(C)O.CC(C)O.Cc1ccccc1-n1c(C)nccc1=O.
What is the InChIKey of 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)?
The InChIKey is VOHYORFXRQINRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.2C3H8O/c1-9-5-3-4-6-11(9)14-10(2)13-8-7-12(14)15;2*1-3(2)4/h3-8H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol)?
2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol) has a molecular weight of 320.43 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylphenyl)pyrimidin-4-one;bis(propan-2-ol) is sourced from PubChem (CID 161354189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).