3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile

C12H12N4S — CID 126848884

IUPAC3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile
SMILESCN(CCC#N)c1cc(-c2cccs2)ncn1
InChIInChI=1S/C12H12N4S/c1-16(6-3-5-13)12-8-10(14-9-15-12)11-4-2-7-17-11/h2,4,7-9H,3,6H2,1H3
InChIKeyWYCAPARQBIWHPT-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.55
Rot. Bonds4

About 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile

3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile (PubChem CID 126848884) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile
PubChem CID126848884
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile
SMILESCN(CCC#N)c1cc(-c2cccs2)ncn1
InChIInChI=1S/C12H12N4S/c1-16(6-3-5-13)12-8-10(14-9-15-12)11-4-2-7-17-11/h2,4,7-9H,3,6H2,1H3
InChIKeyWYCAPARQBIWHPT-UHFFFAOYSA-N
XLogP2.55
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile (CID 126848884) is 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile is CN(CCC#N)c1cc(-c2cccs2)ncn1.
What is the InChIKey of 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile?
The InChIKey is WYCAPARQBIWHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-16(6-3-5-13)12-8-10(14-9-15-12)11-4-2-7-17-11/h2,4,7-9H,3,6H2,1H3.
What are the key properties of 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile?
3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile has a molecular weight of 244.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile is sourced from PubChem (CID 126848884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).