2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one

C16H11ClN2OS — CID 162647472

IUPAC2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Sc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H11ClN2OS/c17-12-6-8-13(9-7-12)21-16-18-14(10-15(20)19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
InChIKeyVCBAEQZAKPANRL-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.24
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one

2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 162647472) has the molecular formula C16H11ClN2OS and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID162647472
Molecular FormulaC16H11ClN2OS
Molecular Weight314.80 g/mol
Exact Mass314.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Sc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H11ClN2OS/c17-12-6-8-13(9-7-12)21-16-18-14(10-15(20)19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
InChIKeyVCBAEQZAKPANRL-UHFFFAOYSA-N
XLogP4.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 162647472) is 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(Sc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is VCBAEQZAKPANRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2OS/c17-12-6-8-13(9-7-12)21-16-18-14(10-15(20)19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one?
2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 314.80 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 162647472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).