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

C13H14ClF3N6OS — CID 130419717

IUPAC2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCNc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N6OS/c1-12(2,9(18)24)10-21-6(14)8(25-10)23-11-20-4-5(13(15,16)17)7(19-3)22-11/h4H,1-3H3,(H2,18,24)(H2,19,20,22,23)
InChIKeyQWYYIZANHAEOOT-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.15
Rot. Bonds5

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

2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 130419717) has the molecular formula C13H14ClF3N6OS and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID130419717
Molecular FormulaC13H14ClF3N6OS
Molecular Weight394.81 g/mol
Exact Mass394.06
IUPAC Name2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCNc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N6OS/c1-12(2,9(18)24)10-21-6(14)8(25-10)23-11-20-4-5(13(15,16)17)7(19-3)22-11/h4H,1-3H3,(H2,18,24)(H2,19,20,22,23)
InChIKeyQWYYIZANHAEOOT-UHFFFAOYSA-N
XLogP3.15
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanamide
CID 130419525
2-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419714
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-methylpropanenitrile
CID 130419716
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 130419723
2-[5-[[4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419724
2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419725
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370166
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167

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-methylpropanamide?
The IUPAC name of 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 130419717) is 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide is CNc1nc(Nc2sc(C(C)(C)C(N)=O)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-methylpropanamide?
The InChIKey is QWYYIZANHAEOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6OS/c1-12(2,9(18)24)10-21-6(14)8(25-10)23-11-20-4-5(13(15,16)17)7(19-3)22-11/h4H,1-3H3,(H2,18,24)(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-methylpropanamide?
2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 394.81 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 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-methylpropanamide is sourced from PubChem (CID 130419717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).