5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C15H17ClN2O2S — CID 40505903

IUPAC5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCC[C@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C15H17ClN2O2S/c1-3-9(2)12-13(19)17-15(18-14(12)20)21-8-10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,20)/t9-/m0/s1
InChIKeyOZHNJRDJRUFEES-VIFPVBQESA-N
MW324.83 g/mol
LogP3.93
Rot. Bonds5

About 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 40505903) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID40505903
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCC[C@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C15H17ClN2O2S/c1-3-9(2)12-13(19)17-15(18-14(12)20)21-8-10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,20)/t9-/m0/s1
InChIKeyOZHNJRDJRUFEES-VIFPVBQESA-N
XLogP3.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 40505903) is 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is CC[C@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is OZHNJRDJRUFEES-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-3-9(2)12-13(19)17-15(18-14(12)20)21-8-10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,20)/t9-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 324.83 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 40505903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).