2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile

C11H14N4OS — CID 53200975

IUPAC2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile
SMILESCc1cc(=O)n(CC#N)c(N2CCSCC2)n1
InChIInChI=1S/C11H14N4OS/c1-9-8-10(16)15(3-2-12)11(13-9)14-4-6-17-7-5-14/h8H,3-7H2,1H3
InChIKeySOSCOUMXEPHMFB-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.63
Rot. Bonds2

About 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile

2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile (PubChem CID 53200975) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile
PubChem CID53200975
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile
SMILESCc1cc(=O)n(CC#N)c(N2CCSCC2)n1
InChIInChI=1S/C11H14N4OS/c1-9-8-10(16)15(3-2-12)11(13-9)14-4-6-17-7-5-14/h8H,3-7H2,1H3
InChIKeySOSCOUMXEPHMFB-UHFFFAOYSA-N
XLogP0.63
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile (CID 53200975) is 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile is Cc1cc(=O)n(CC#N)c(N2CCSCC2)n1.
What is the InChIKey of 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile?
The InChIKey is SOSCOUMXEPHMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-9-8-10(16)15(3-2-12)11(13-9)14-4-6-17-7-5-14/h8H,3-7H2,1H3.
What are the key properties of 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile?
2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile has a molecular weight of 250.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxo-2-thiomorpholin-4-ylpyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 53200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).