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

C13H12ClF3N6S — CID 130419716

IUPAC2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCNc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N6S/c1-12(2,5-18)10-21-7(14)9(24-10)23-11-20-4-6(13(15,16)17)8(19-3)22-11/h4H,1-3H3,(H2,19,20,22,23)
InChIKeyVAZFDFJXHGJCAT-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.19
Rot. Bonds4

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

2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 130419716) has the molecular formula C13H12ClF3N6S and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID130419716
Molecular FormulaC13H12ClF3N6S
Molecular Weight376.80 g/mol
Exact Mass376.05
IUPAC Name2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCNc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N6S/c1-12(2,5-18)10-21-7(14)9(24-10)23-11-20-4-6(13(15,16)17)8(19-3)22-11/h4H,1-3H3,(H2,19,20,22,23)
InChIKeyVAZFDFJXHGJCAT-UHFFFAOYSA-N
XLogP4.19
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130409012
2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419508
2-[4-Chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419509
1-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
CID 130419641
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile
CID 130419719
1-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
CID 130419720
2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419725
2-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130419515
2-N-[4-chloro-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 130419645
1-Amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol
CID 130419726

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 130419716) is 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is CNc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is VAZFDFJXHGJCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N6S/c1-12(2,5-18)10-21-7(14)9(24-10)23-11-20-4-6(13(15,16)17)8(19-3)22-11/h4H,1-3H3,(H2,19,20,22,23).
What are the key properties of 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 376.80 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 130419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).