1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

C16H18N2O2S — CID 950147

IUPAC1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1
InChIInChI=1S/C16H18N2O2S/c1-10-7-11(2)18-16(17-10)21-9-14-8-13(12(3)19)5-6-15(14)20-4/h5-8H,9H2,1-4H3
InChIKeyKRIGJMYVKWMKSY-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 950147) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID950147
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1
InChIInChI=1S/C16H18N2O2S/c1-10-7-11(2)18-16(17-10)21-9-14-8-13(12(3)19)5-6-15(14)20-4/h5-8H,9H2,1-4H3
InChIKeyKRIGJMYVKWMKSY-UHFFFAOYSA-N
XLogP3.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 950147) is 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1.
What is the InChIKey of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is KRIGJMYVKWMKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-7-11(2)18-16(17-10)21-9-14-8-13(12(3)19)5-6-15(14)20-4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 302.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 950147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).