2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C18H15ClN2O2S — CID 135460495

IUPAC2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCCOc2ccccc2Cl)[nH]1
InChIInChI=1S/C18H15ClN2O2S/c19-14-8-4-5-9-16(14)23-10-11-24-18-20-15(12-17(22)21-18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21,22)
InChIKeyBRJNBEJHGRANPE-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135460495) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135460495
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCCOc2ccccc2Cl)[nH]1
InChIInChI=1S/C18H15ClN2O2S/c19-14-8-4-5-9-16(14)23-10-11-24-18-20-15(12-17(22)21-18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21,22)
InChIKeyBRJNBEJHGRANPE-UHFFFAOYSA-N
XLogP4.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135460495) is 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCCOc2ccccc2Cl)[nH]1.
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is BRJNBEJHGRANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-14-8-4-5-9-16(14)23-10-11-24-18-20-15(12-17(22)21-18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21,22).
What are the key properties of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 358.85 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135460495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).