5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C14H16N2O2S — CID 801753

IUPAC5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H16N2O2S/c1-9(2)19-14-15-12(17)11(13(18)16-14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeySZBDLKPWASRUQL-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.57
Rot. Bonds4

About 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 801753) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID801753
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H16N2O2S/c1-9(2)19-14-15-12(17)11(13(18)16-14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeySZBDLKPWASRUQL-UHFFFAOYSA-N
XLogP2.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-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 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 801753) is 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is SZBDLKPWASRUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)19-14-15-12(17)11(13(18)16-14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 276.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 801753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).