2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one

C14H16N2O2S — CID 563808

IUPAC2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H16N2O2S/c1-2-6-11-12(17)15-14(16-13(11)18)19-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H2,15,16,17,18)
InChIKeyISBMBIOIDLEZFK-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.72
Rot. Bonds5

About 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one

2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one (PubChem CID 563808) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one
PubChem CID563808
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H16N2O2S/c1-2-6-11-12(17)15-14(16-13(11)18)19-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H2,15,16,17,18)
InChIKeyISBMBIOIDLEZFK-UHFFFAOYSA-N
XLogP2.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one (CID 563808) is 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The InChIKey is ISBMBIOIDLEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-6-11-12(17)15-14(16-13(11)18)19-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one has a molecular weight of 276.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 563808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).