5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C11H9ClN2O2S — CID 68964475

IUPAC5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(-c2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C11H9ClN2O2S/c1-17-11-13-9(15)8(10(16)14-11)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyKQLZWWYVBNJJTH-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.52
Rot. Bonds2

About 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 68964475) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID68964475
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(-c2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C11H9ClN2O2S/c1-17-11-13-9(15)8(10(16)14-11)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyKQLZWWYVBNJJTH-UHFFFAOYSA-N
XLogP2.52
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 68964475) is 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(-c2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is KQLZWWYVBNJJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-17-11-13-9(15)8(10(16)14-11)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16).
What are the key properties of 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 268.73 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 68964475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).