1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one

C16H19F3N6OS — CID 162370164

IUPAC1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCNc1nc(Nc2sc(C3(C)CCN(C)C3=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H19F3N6OS/c1-8-11(27-12(22-8)15(2)5-6-25(4)13(15)26)24-14-21-7-9(16(17,18)19)10(20-3)23-14/h7H,5-6H2,1-4H3,(H2,20,21,23,24)
InChIKeyQXVGYQYSFDTYRD-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.17
Rot. Bonds4

About 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one

1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 162370164) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID162370164
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCNc1nc(Nc2sc(C3(C)CCN(C)C3=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H19F3N6OS/c1-8-11(27-12(22-8)15(2)5-6-25(4)13(15)26)24-14-21-7-9(16(17,18)19)10(20-3)23-14/h7H,5-6H2,1-4H3,(H2,20,21,23,24)
InChIKeyQXVGYQYSFDTYRD-UHFFFAOYSA-N
XLogP3.17
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.17
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]propanamide
CID 130419525
(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
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
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
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
7-(5-Methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 118744539
(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409011

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 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) is 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one is CNc1nc(Nc2sc(C3(C)CCN(C)C3=O)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is QXVGYQYSFDTYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-8-11(27-12(22-8)15(2)5-6-25(4)13(15)26)24-14-21-7-9(16(17,18)19)10(20-3)23-14/h7H,5-6H2,1-4H3,(H2,20,21,23,24).
What are the key properties of 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one?
1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 162370164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).