1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone

C7H9N3OS — CID 11183013

IUPAC1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone
SMILESCSc1ncc(C(C)=O)c(N)n1
InChIInChI=1S/C7H9N3OS/c1-4(11)5-3-9-7(12-2)10-6(5)8/h3H,1-2H3,(H2,8,9,10)
InChIKeyGVXVSVNJQPKFPZ-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.98
Rot. Bonds2

About 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone

1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone (PubChem CID 11183013) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone
PubChem CID11183013
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone
SMILESCSc1ncc(C(C)=O)c(N)n1
InChIInChI=1S/C7H9N3OS/c1-4(11)5-3-9-7(12-2)10-6(5)8/h3H,1-2H3,(H2,8,9,10)
InChIKeyGVXVSVNJQPKFPZ-UHFFFAOYSA-N
XLogP0.98
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone (CID 11183013) is 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone is CSc1ncc(C(C)=O)c(N)n1.
What is the InChIKey of 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone?
The InChIKey is GVXVSVNJQPKFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-4(11)5-3-9-7(12-2)10-6(5)8/h3H,1-2H3,(H2,8,9,10).
What are the key properties of 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone?
1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone has a molecular weight of 183.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 11183013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).