3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile

C11H13ClN4S — CID 80545373

IUPAC3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
SMILESCSc1nc(Cl)cc(N(CCC#N)C2CC2)n1
InChIInChI=1S/C11H13ClN4S/c1-17-11-14-9(12)7-10(15-11)16(6-2-5-13)8-3-4-8/h7-8H,2-4,6H2,1H3
InChIKeyGTVMLGBXBOUOSJ-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.73
Rot. Bonds5

About 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile

3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile (PubChem CID 80545373) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
PubChem CID80545373
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
SMILESCSc1nc(Cl)cc(N(CCC#N)C2CC2)n1
InChIInChI=1S/C11H13ClN4S/c1-17-11-14-9(12)7-10(15-11)16(6-2-5-13)8-3-4-8/h7-8H,2-4,6H2,1H3
InChIKeyGTVMLGBXBOUOSJ-UHFFFAOYSA-N
XLogP2.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile (CID 80545373) is 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile is CSc1nc(Cl)cc(N(CCC#N)C2CC2)n1.
What is the InChIKey of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
The InChIKey is GTVMLGBXBOUOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-17-11-14-9(12)7-10(15-11)16(6-2-5-13)8-3-4-8/h7-8H,2-4,6H2,1H3.
What are the key properties of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile has a molecular weight of 268.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile is sourced from PubChem (CID 80545373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).