1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one

C11H14N2O3S — CID 12753455

IUPAC1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one
SMILESCC(=O)COc1cc(C)nc(SCC(C)=O)n1
InChIInChI=1S/C11H14N2O3S/c1-7-4-10(16-5-8(2)14)13-11(12-7)17-6-9(3)15/h4H,5-6H2,1-3H3
InChIKeyNHZYUGAHKUYDBC-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.43
Rot. Bonds6

About 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one

1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one (PubChem CID 12753455) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one
PubChem CID12753455
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one
SMILESCC(=O)COc1cc(C)nc(SCC(C)=O)n1
InChIInChI=1S/C11H14N2O3S/c1-7-4-10(16-5-8(2)14)13-11(12-7)17-6-9(3)15/h4H,5-6H2,1-3H3
InChIKeyNHZYUGAHKUYDBC-UHFFFAOYSA-N
XLogP1.43
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-1-piperidin-1-ylethanone
CID 6620932
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
2-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxy-1-phenylethanone
CID 1105375
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
CID 135607054
2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid
CID 58661299
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one?
The IUPAC name of 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one (CID 12753455) is 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one.
What is the SMILES notation for 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one?
The canonical SMILES for 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one is CC(=O)COc1cc(C)nc(SCC(C)=O)n1.
What is the InChIKey of 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one?
The InChIKey is NHZYUGAHKUYDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7-4-10(16-5-8(2)14)13-11(12-7)17-6-9(3)15/h4H,5-6H2,1-3H3.
What are the key properties of 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one?
1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one has a molecular weight of 254.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one is sourced from PubChem (CID 12753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).