1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone

C19H26N4O2S2 — CID 159996571

IUPAC1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone
SMILESCCc1nc(SC)nc(C)c1C(C)=O.CSc1nc(C)c(C)c(C(C)=O)n1
InChIInChI=1S/C10H14N2OS.C9H12N2OS/c1-5-8-9(7(3)13)6(2)11-10(12-8)14-4;1-5-6(2)10-9(13-4)11-8(5)7(3)12/h5H2,1-4H3;1-4H3
InChIKeyOHPPWHPOAWGZAU-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.29
Rot. Bonds5

About 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone

1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone (PubChem CID 159996571) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone
PubChem CID159996571
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone
SMILESCCc1nc(SC)nc(C)c1C(C)=O.CSc1nc(C)c(C)c(C(C)=O)n1
InChIInChI=1S/C10H14N2OS.C9H12N2OS/c1-5-8-9(7(3)13)6(2)11-10(12-8)14-4;1-5-6(2)10-9(13-4)11-8(5)7(3)12/h5H2,1-4H3;1-4H3
InChIKeyOHPPWHPOAWGZAU-UHFFFAOYSA-N
XLogP4.29
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone (CID 159996571) is 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone is CCc1nc(SC)nc(C)c1C(C)=O.CSc1nc(C)c(C)c(C(C)=O)n1.
What is the InChIKey of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
The InChIKey is OHPPWHPOAWGZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS.C9H12N2OS/c1-5-8-9(7(3)13)6(2)11-10(12-8)14-4;1-5-6(2)10-9(13-4)11-8(5)7(3)12/h5H2,1-4H3;1-4H3.
What are the key properties of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone has a molecular weight of 406.58 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)ethanone;1-(4-ethyl-6-methyl-2-methylsulfanylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 159996571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).