2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one

C17H21FN2O — CID 142695972

IUPAC2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCc1nc(CCc2ccc(F)cc2)[nH]c(=O)c1CC(C)C
InChIInChI=1S/C17H21FN2O/c1-11(2)10-15-12(3)19-16(20-17(15)21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyMTSFOYALLNYAPJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.20
Rot. Bonds5

About 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one

2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 142695972) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID142695972
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCc1nc(CCc2ccc(F)cc2)[nH]c(=O)c1CC(C)C
InChIInChI=1S/C17H21FN2O/c1-11(2)10-15-12(3)19-16(20-17(15)21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyMTSFOYALLNYAPJ-UHFFFAOYSA-N
XLogP3.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one (CID 142695972) is 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one is Cc1nc(CCc2ccc(F)cc2)[nH]c(=O)c1CC(C)C.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is MTSFOYALLNYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-11(2)10-15-12(3)19-16(20-17(15)21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one?
2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 288.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 142695972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).