3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one

C20H17FN2O2 — CID 30868608

IUPAC3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)c(C)c1
InChIInChI=1S/C20H17FN2O2/c1-13-3-8-17(14(2)9-13)19(24)11-23-12-22-18(10-20(23)25)15-4-6-16(21)7-5-15/h3-10,12H,11H2,1-2H3
InChIKeyOGESWHPWCIHREO-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.55
Rot. Bonds4

About 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one (PubChem CID 30868608) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one
PubChem CID30868608
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)c(C)c1
InChIInChI=1S/C20H17FN2O2/c1-13-3-8-17(14(2)9-13)19(24)11-23-12-22-18(10-20(23)25)15-4-6-16(21)7-5-15/h3-10,12H,11H2,1-2H3
InChIKeyOGESWHPWCIHREO-UHFFFAOYSA-N
XLogP3.55
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one (CID 30868608) is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one is Cc1ccc(C(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one?
The InChIKey is OGESWHPWCIHREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-13-3-8-17(14(2)9-13)19(24)11-23-12-22-18(10-20(23)25)15-4-6-16(21)7-5-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one?
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one has a molecular weight of 336.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-(4-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 30868608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).