3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one

C16H18ClF3N6OS — CID 162370167

IUPAC3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
SMILESCCNc1nc(Nc2sc(C3(C)CCN(C)C3=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H18ClF3N6OS/c1-4-21-10-8(16(18,19)20)7-22-14(24-10)25-11-9(17)23-12(28-11)15(2)5-6-26(3)13(15)27/h7H,4-6H2,1-3H3,(H2,21,22,24,25)
InChIKeyYRDLYMKLLBFRGC-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one

3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one (PubChem CID 162370167) has the molecular formula C16H18ClF3N6OS and a molecular weight of 434.88 g/mol. Its IUPAC name is 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
PubChem CID162370167
Molecular FormulaC16H18ClF3N6OS
Molecular Weight434.88 g/mol
Exact Mass434.09
IUPAC Name3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
SMILESCCNc1nc(Nc2sc(C3(C)CCN(C)C3=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H18ClF3N6OS/c1-4-21-10-8(16(18,19)20)7-22-14(24-10)25-11-9(17)23-12(28-11)15(2)5-6-26(3)13(15)27/h7H,4-6H2,1-3H3,(H2,21,22,24,25)
InChIKeyYRDLYMKLLBFRGC-UHFFFAOYSA-N
XLogP3.90
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
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
(3,3-Difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone
CID 130419639
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-methylpropanamide
CID 130419717
1,3-Dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 162370164
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-Cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370169
3-[4-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370171
2-[5-[[5-Bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419510

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one?
The IUPAC name of 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one (CID 162370167) is 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one is CCNc1nc(Nc2sc(C3(C)CCN(C)C3=O)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one?
The InChIKey is YRDLYMKLLBFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6OS/c1-4-21-10-8(16(18,19)20)7-22-14(24-10)25-11-9(17)23-12(28-11)15(2)5-6-26(3)13(15)27/h7H,4-6H2,1-3H3,(H2,21,22,24,25).
What are the key properties of 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one?
3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one has a molecular weight of 434.88 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 162370167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).