3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one

C17H22N2O2S — CID 137205242

IUPAC3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one
SMILESCCCCCCSc1nc(O)cc(=O)n1Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-2-3-4-8-11-22-17-18-15(20)12-16(21)19(17)13-14-9-6-5-7-10-14/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3
InChIKeyXWSGOJNSICURAT-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.67
Rot. Bonds8

About 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one

3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one (PubChem CID 137205242) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one
PubChem CID137205242
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one
SMILESCCCCCCSc1nc(O)cc(=O)n1Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-2-3-4-8-11-22-17-18-15(20)12-16(21)19(17)13-14-9-6-5-7-10-14/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3
InChIKeyXWSGOJNSICURAT-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one (CID 137205242) is 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one is CCCCCCSc1nc(O)cc(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one?
The InChIKey is XWSGOJNSICURAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-4-8-11-22-17-18-15(20)12-16(21)19(17)13-14-9-6-5-7-10-14/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3.
What are the key properties of 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one?
3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one has a molecular weight of 318.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-hexylsulfanyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137205242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).