2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one

C14H13ClN2O2S — CID 135414759

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nc(O)cc1=O
InChIInChI=1S/C14H13ClN2O2S/c1-2-7-17-13(19)8-12(18)16-14(17)20-9-10-3-5-11(15)6-4-10/h2-6,8,18H,1,7,9H2
InChIKeyKLUYIONWSSGSFZ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.08
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 135414759) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one
PubChem CID135414759
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nc(O)cc1=O
InChIInChI=1S/C14H13ClN2O2S/c1-2-7-17-13(19)8-12(18)16-14(17)20-9-10-3-5-11(15)6-4-10/h2-6,8,18H,1,7,9H2
InChIKeyKLUYIONWSSGSFZ-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one (CID 135414759) is 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCc2ccc(Cl)cc2)nc(O)cc1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is KLUYIONWSSGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-7-17-13(19)8-12(18)16-14(17)20-9-10-3-5-11(15)6-4-10/h2-6,8,18H,1,7,9H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 308.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-6-hydroxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135414759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).