2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one

C16H19FN2O — CID 136692082

IUPAC2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cc(-c2nc(C(C)(C)C)[nH]c(=O)c2C)ccc1F
InChIInChI=1S/C16H19FN2O/c1-9-8-11(6-7-12(9)17)13-10(2)14(20)19-15(18-13)16(3,4)5/h6-8H,1-5H3,(H,18,19,20)
InChIKeyZCDIFOFRIPILIZ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.49
Rot. Bonds1

About 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one

2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 136692082) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID136692082
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cc(-c2nc(C(C)(C)C)[nH]c(=O)c2C)ccc1F
InChIInChI=1S/C16H19FN2O/c1-9-8-11(6-7-12(9)17)13-10(2)14(20)19-15(18-13)16(3,4)5/h6-8H,1-5H3,(H,18,19,20)
InChIKeyZCDIFOFRIPILIZ-UHFFFAOYSA-N
XLogP3.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile
CID 136769377
2-ethyl-4-(3-fluoro-4-methylphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136769785
2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one
CID 136769871
4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-(4-fluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 135549350
2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135923596
4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824076
5-bromo-2-(4-fluoro-3-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66285156
4-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136955503
4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 116861994
3-(4-fluoro-3-methylphenyl)-1H-indazole
CID 82073034
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878701

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one (CID 136692082) is 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one is Cc1cc(-c2nc(C(C)(C)C)[nH]c(=O)c2C)ccc1F.
What is the InChIKey of 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is ZCDIFOFRIPILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-9-8-11(6-7-12(9)17)13-10(2)14(20)19-15(18-13)16(3,4)5/h6-8H,1-5H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one?
2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 274.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136692082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).