2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one

C17H22N2O2S — CID 135435963

IUPAC2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one
SMILESCCc1c(O)nc(SCc2ccccc2)n(C(C)CC)c1=O
InChIInChI=1S/C17H22N2O2S/c1-4-12(3)19-16(21)14(5-2)15(20)18-17(19)22-11-13-9-7-6-8-10-13/h6-10,12,20H,4-5,11H2,1-3H3
InChIKeyOTKYFTOEOQWZEY-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.77
Rot. Bonds6

About 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one

2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one (PubChem CID 135435963) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one
PubChem CID135435963
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one
SMILESCCc1c(O)nc(SCc2ccccc2)n(C(C)CC)c1=O
InChIInChI=1S/C17H22N2O2S/c1-4-12(3)19-16(21)14(5-2)15(20)18-17(19)22-11-13-9-7-6-8-10-13/h6-10,12,20H,4-5,11H2,1-3H3
InChIKeyOTKYFTOEOQWZEY-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one (CID 135435963) is 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one is CCc1c(O)nc(SCc2ccccc2)n(C(C)CC)c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one?
The InChIKey is OTKYFTOEOQWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-12(3)19-16(21)14(5-2)15(20)18-17(19)22-11-13-9-7-6-8-10-13/h6-10,12,20H,4-5,11H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one?
2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one has a molecular weight of 318.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-butan-2-yl-5-ethyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 135435963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).