2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one

C14H15FN2O2S — CID 705087

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C14H15FN2O2S/c1-8(2)11-12(18)16-14(17-13(11)19)20-7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyJDKLZFBWLOCABV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.03
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 705087) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID705087
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C14H15FN2O2S/c1-8(2)11-12(18)16-14(17-13(11)19)20-7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyJDKLZFBWLOCABV-UHFFFAOYSA-N
XLogP3.03
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 40505903
4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 68849980
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 3521889
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
CID 136616268
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073917
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222
2-(2-bromo-4-fluorophenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 107281016
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (CID 705087) is 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is JDKLZFBWLOCABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8(2)11-12(18)16-14(17-13(11)19)20-7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 294.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 705087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).