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

C13H11ClF3N5S — CID 159132272

IUPAC2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N5S/c1-6-7(13(15,16)17)4-19-11(20-6)22-9-8(14)21-10(23-9)12(2,3)5-18/h4H,1-3H3,(H,19,20,22)
InChIKeyQKOLKSORBBGHDE-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.46
Rot. Bonds3

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

2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 159132272) has the molecular formula C13H11ClF3N5S and a molecular weight of 361.78 g/mol. Its IUPAC name is 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID159132272
Molecular FormulaC13H11ClF3N5S
Molecular Weight361.78 g/mol
Exact Mass361.04
IUPAC Name2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N5S/c1-6-7(13(15,16)17)4-19-11(20-6)22-9-8(14)21-10(23-9)12(2,3)5-18/h4H,1-3H3,(H,19,20,22)
InChIKeyQKOLKSORBBGHDE-UHFFFAOYSA-N
XLogP4.46
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 159132272) is 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is Cc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is QKOLKSORBBGHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5S/c1-6-7(13(15,16)17)4-19-11(20-6)22-9-8(14)21-10(23-9)12(2,3)5-18/h4H,1-3H3,(H,19,20,22).
What are the key properties of 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 361.78 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 159132272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).