2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one

C16H18N2OS — CID 62306177

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)c1ccccc1
InChIInChI=1S/C16H18N2OS/c1-4-14(15(19)13-8-6-5-7-9-13)20-16-17-11(2)10-12(3)18-16/h5-10,14H,4H2,1-3H3
InChIKeySLBZRXNWOBKPCQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.85
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one (PubChem CID 62306177) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one
PubChem CID62306177
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)c1ccccc1
InChIInChI=1S/C16H18N2OS/c1-4-14(15(19)13-8-6-5-7-9-13)20-16-17-11(2)10-12(3)18-16/h5-10,14H,4H2,1-3H3
InChIKeySLBZRXNWOBKPCQ-UHFFFAOYSA-N
XLogP3.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one (CID 62306177) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one is CCC(Sc1nc(C)cc(C)n1)C(=O)c1ccccc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is SLBZRXNWOBKPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-4-14(15(19)13-8-6-5-7-9-13)20-16-17-11(2)10-12(3)18-16/h5-10,14H,4H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 286.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 62306177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).