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

C14H14ClF3N6OS — CID 162370165

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

3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one (PubChem CID 162370165) has the molecular formula C14H14ClF3N6OS and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
• PubChem CID: 162370165
• Molecular Formula: C14H14ClF3N6OS
• Molecular Weight: 406.82 g/mol
• Exact Mass: 406.06
• IUPAC Name: 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
• SMILES: CNc1nc(Nc2sc(C3(C)CCNC3=O)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C14H14ClF3N6OS/c1-13(3-4-20-10(13)25)11-22-7(15)9(26-11)24-12-21-5-6(14(16,17)18)8(19-2)23-12/h5H,3-4H2,1-2H3,(H,20,25)(H2,19,21,23,24)
• InChIKey: WNGHTHAXZXZYGU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.82
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

The IUPAC name of 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one (CID 162370165) is 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

The canonical SMILES for 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one is CNc1nc(Nc2sc(C3(C)CCNC3=O)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

The InChIKey is WNGHTHAXZXZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N6OS/c1-13(3-4-20-10(13)25)11-22-7(15)9(26-11)24-12-21-5-6(14(16,17)18)8(19-2)23-12/h5H,3-4H2,1-2H3,(H,20,25)(H2,19,21,23,24).

What are the key properties of 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one has a molecular weight of 406.82 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 162370165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).