2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C16H16N4O2S — CID 135436943

IUPAC2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2nc(-c3ccccc3)no2)n1
InChIInChI=1S/C16H16N4O2S/c1-2-6-12-9-13(21)18-16(17-12)23-10-14-19-15(20-22-14)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,17,18,21)
InChIKeyWYAFLFMUMQUIFM-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.06
Rot. Bonds6

About 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135436943) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135436943
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2nc(-c3ccccc3)no2)n1
InChIInChI=1S/C16H16N4O2S/c1-2-6-12-9-13(21)18-16(17-12)23-10-14-19-15(20-22-14)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,17,18,21)
InChIKeyWYAFLFMUMQUIFM-UHFFFAOYSA-N
XLogP3.06
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135436943) is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2nc(-c3ccccc3)no2)n1.
What is the InChIKey of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is WYAFLFMUMQUIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-6-12-9-13(21)18-16(17-12)23-10-14-19-15(20-22-14)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,17,18,21).
What are the key properties of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 328.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135436943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).