5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

C14H15FN2O2S — CID 79438848

IUPAC5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nc(O)c(-c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C14H15FN2O2S/c1-2-7-20-8-11-16-13(18)12(14(19)17-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H2,16,17,18,19)
InChIKeyPLJBKXONJILZLE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.92
Rot. Bonds5

About 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 79438848) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID79438848
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nc(O)c(-c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C14H15FN2O2S/c1-2-7-20-8-11-16-13(18)12(14(19)17-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H2,16,17,18,19)
InChIKeyPLJBKXONJILZLE-UHFFFAOYSA-N
XLogP2.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluoro-benzylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 705087
5-benzyl-2-(ethylsulfanyl)-6-hydroxypyrimidin-4(3H)-one
CID 780368
5-Benzyl-2-(isopropylthio)-4,6-pyrimidinediol
CID 801753
5-benzyl-2-(sec-butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 2843988
5-Ethyl-2-(4-fluoro-benzylsulfanyl)-6-hydroxy-3H-pyrimidin-4-one
CID 705731
5-benzyl-2-(butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 2238099
4-hydroxy-2-isobutyl-5-phenyl-1H-pyrimidin-6-one
CID 65428960
2-[(6-amino-4-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-tert-butylacetamide
CID 135431421
2-{[2-(Dimethylamino)ethyl]sulfanyl}-5-phenylpyrimidine-4,6-diol
CID 686635
Cambridge id 6629908
CID 885420
2-(allylthio)-5-benzyl-6-hydroxy-4(3H)-pyrimidinone
CID 2238101
2-[(6-Amino-4-oxo-5-phenyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135438216

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (CID 79438848) is 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is CCCSCc1nc(O)c(-c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is PLJBKXONJILZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-7-20-8-11-16-13(18)12(14(19)17-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 294.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79438848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).