2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C14H15FN2OS — CID 135412244

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN2OS/c1-2-3-12-8-13(18)17-14(16-12)19-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18)
InChIKeyHAADPZXXXDMGJD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135412244) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135412244
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN2OS/c1-2-3-12-8-13(18)17-14(16-12)19-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18)
InChIKeyHAADPZXXXDMGJD-UHFFFAOYSA-N
XLogP3.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135412244) is 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is HAADPZXXXDMGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-2-3-12-8-13(18)17-14(16-12)19-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 278.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).