(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one

C18H22N2OS — CID 2087651

IUPAC(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)cc1C
InChIInChI=1S/C18H22N2OS/c1-10-7-8-16(9-11(10)2)17(21)15(6)22-18-19-13(4)12(3)14(5)20-18/h7-9,15H,1-6H3/t15-/m0/s1
InChIKeyFOZCUPGXGAICAI-HNNXBMFYSA-N
MW314.45 g/mol
LogP4.38
Rot. Bonds4

About (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one

(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one (PubChem CID 2087651) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
PubChem CID2087651
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)cc1C
InChIInChI=1S/C18H22N2OS/c1-10-7-8-16(9-11(10)2)17(21)15(6)22-18-19-13(4)12(3)14(5)20-18/h7-9,15H,1-6H3/t15-/m0/s1
InChIKeyFOZCUPGXGAICAI-HNNXBMFYSA-N
XLogP4.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8535342
(2S)-1-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818189
1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
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2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
CID 63407823
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218388
2-(3,4-dimethylphenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43413679
1-(3,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17442090
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one (CID 2087651) is (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one is Cc1ccc(C(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)cc1C.
What is the InChIKey of (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The InChIKey is FOZCUPGXGAICAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-10-7-8-16(9-11(10)2)17(21)15(6)22-18-19-13(4)12(3)14(5)20-18/h7-9,15H,1-6H3/t15-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one has a molecular weight of 314.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 2087651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).