2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile

C13H13F3N6S — CID 130419515

IUPAC2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
SMILESCNc1nc(Nc2sc(C(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H13F3N6S/c1-6(4-17)10-20-7(2)11(23-10)22-12-19-5-8(13(14,15)16)9(18-3)21-12/h5-6H,1-3H3,(H2,18,19,21,22)
InChIKeyXCKVUNCPJAJSRI-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile

2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile (PubChem CID 130419515) has the molecular formula C13H13F3N6S and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
PubChem CID130419515
Molecular FormulaC13H13F3N6S
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
SMILESCNc1nc(Nc2sc(C(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H13F3N6S/c1-6(4-17)10-20-7(2)11(23-10)22-12-19-5-8(13(14,15)16)9(18-3)21-12/h5-6H,1-3H3,(H2,18,19,21,22)
InChIKeyXCKVUNCPJAJSRI-UHFFFAOYSA-N
XLogP3.67
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile (CID 130419515) is 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile is CNc1nc(Nc2sc(C(C)C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is XCKVUNCPJAJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6S/c1-6(4-17)10-20-7(2)11(23-10)22-12-19-5-8(13(14,15)16)9(18-3)21-12/h5-6H,1-3H3,(H2,18,19,21,22).
What are the key properties of 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 342.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 130419515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).