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

C17H20N2O2S — CID 701556

IUPAC1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H20N2O2S/c1-5-21-16-7-6-14(13(4)20)9-15(16)10-22-17-18-11(2)8-12(3)19-17/h6-9H,5,10H2,1-4H3
InChIKeyPYKCGOPCOMKYQD-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.99
Rot. Bonds6

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

1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 701556) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID701556
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H20N2O2S/c1-5-21-16-7-6-14(13(4)20)9-15(16)10-22-17-18-11(2)8-12(3)19-17/h6-9H,5,10H2,1-4H3
InChIKeyPYKCGOPCOMKYQD-UHFFFAOYSA-N
XLogP3.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.99
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-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 701556) is 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1.
What is the InChIKey of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is PYKCGOPCOMKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-5-21-16-7-6-14(13(4)20)9-15(16)10-22-17-18-11(2)8-12(3)19-17/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 316.43 g/mol, XLogP of 3.99, 6 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-ethoxyphenyl]ethanone is sourced from PubChem (CID 701556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).