1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one

C16H17FN2O2 — CID 62018049

IUPAC1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCC(=O)c2ccc(F)cc2)c(=O)n1
InChIInChI=1S/C16H17FN2O2/c1-11-10-12(2)19(16(21)18-11)9-3-4-15(20)13-5-7-14(17)8-6-13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyBIKWPIWHPULSRM-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one

1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 62018049) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
PubChem CID62018049
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCC(=O)c2ccc(F)cc2)c(=O)n1
InChIInChI=1S/C16H17FN2O2/c1-11-10-12(2)19(16(21)18-11)9-3-4-15(20)13-5-7-14(17)8-6-13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyBIKWPIWHPULSRM-UHFFFAOYSA-N
XLogP2.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one (CID 62018049) is 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCC(=O)c2ccc(F)cc2)c(=O)n1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is BIKWPIWHPULSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-10-12(2)19(16(21)18-11)9-3-4-15(20)13-5-7-14(17)8-6-13/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 288.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 62018049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).