2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile

C12H16N4S — CID 55144892

IUPAC2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile
SMILESCc1ccnc(SCCC(C#N)NC2CC2)n1
InChIInChI=1S/C12H16N4S/c1-9-4-6-14-12(15-9)17-7-5-11(8-13)16-10-2-3-10/h4,6,10-11,16H,2-3,5,7H2,1H3
InChIKeyMWGSUOVBSKJMEC-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.91
Rot. Bonds6

About 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile

2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile (PubChem CID 55144892) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile
PubChem CID55144892
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile
SMILESCc1ccnc(SCCC(C#N)NC2CC2)n1
InChIInChI=1S/C12H16N4S/c1-9-4-6-14-12(15-9)17-7-5-11(8-13)16-10-2-3-10/h4,6,10-11,16H,2-3,5,7H2,1H3
InChIKeyMWGSUOVBSKJMEC-UHFFFAOYSA-N
XLogP1.91
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile (CID 55144892) is 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile is Cc1ccnc(SCCC(C#N)NC2CC2)n1.
What is the InChIKey of 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile?
The InChIKey is MWGSUOVBSKJMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-4-6-14-12(15-9)17-7-5-11(8-13)16-10-2-3-10/h4,6,10-11,16H,2-3,5,7H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile?
2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile has a molecular weight of 248.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 55144892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).