2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C17H13ClN2OS — CID 135450344

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H13ClN2OS/c18-14-8-6-12(7-9-14)11-22-17-19-15(10-16(21)20-17)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20,21)
InChIKeyQAKYDAURAWNPNG-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.38
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135450344) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135450344
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H13ClN2OS/c18-14-8-6-12(7-9-14)11-22-17-19-15(10-16(21)20-17)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20,21)
InChIKeyQAKYDAURAWNPNG-UHFFFAOYSA-N
XLogP4.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135450344) is 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is QAKYDAURAWNPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-14-8-6-12(7-9-14)11-22-17-19-15(10-16(21)20-17)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20,21).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 328.82 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135450344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).