2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one

C18H16N2O2S — CID 135470720

IUPAC2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCCOc2ccccc2)[nH]1
InChIInChI=1S/C18H16N2O2S/c21-17-13-16(14-7-3-1-4-8-14)19-18(20-17)23-12-11-22-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,19,20,21)
InChIKeyNPIFTXFNHKATOB-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.61
Rot. Bonds6

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

2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135470720) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
PubChem CID135470720
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCCOc2ccccc2)[nH]1
InChIInChI=1S/C18H16N2O2S/c21-17-13-16(14-7-3-1-4-8-14)19-18(20-17)23-12-11-22-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,19,20,21)
InChIKeyNPIFTXFNHKATOB-UHFFFAOYSA-N
XLogP3.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.61
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-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one (CID 135470720) is 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCCOc2ccccc2)[nH]1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is NPIFTXFNHKATOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-17-13-16(14-7-3-1-4-8-14)19-18(20-17)23-12-11-22-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,19,20,21).
What are the key properties of 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 324.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135470720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).