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

C13H12F3N5S — CID 159930774

IUPAC2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
SMILESCc1nc(Nc2sc(C(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H12F3N5S/c1-6(4-17)10-19-8(3)11(22-10)21-12-18-5-9(7(2)20-12)13(14,15)16/h5-6H,1-3H3,(H,18,20,21)
InChIKeyBMPUIDCACBTMJE-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.94
Rot. Bonds3

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

2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile (PubChem CID 159930774) has the molecular formula C13H12F3N5S and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
PubChem CID159930774
Molecular FormulaC13H12F3N5S
Molecular Weight327.34 g/mol
Exact Mass327.08
IUPAC Name2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
SMILESCc1nc(Nc2sc(C(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H12F3N5S/c1-6(4-17)10-19-8(3)11(22-10)21-12-18-5-9(7(2)20-12)13(14,15)16/h5-6H,1-3H3,(H,18,20,21)
InChIKeyBMPUIDCACBTMJE-UHFFFAOYSA-N
XLogP3.94
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile (CID 159930774) is 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile is Cc1nc(Nc2sc(C(C)C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is BMPUIDCACBTMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5S/c1-6(4-17)10-19-8(3)11(22-10)21-12-18-5-9(7(2)20-12)13(14,15)16/h5-6H,1-3H3,(H,18,20,21).
What are the key properties of 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 327.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 159930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).