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

C15H16ClF3N6O7S — CID 145368512

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

3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one (PubChem CID 145368512) has the molecular formula C15H16ClF3N6O7S and a molecular weight of 516.84 g/mol. Its IUPAC name is 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one
• PubChem CID: 145368512
• Molecular Formula: C15H16ClF3N6O7S
• Molecular Weight: 516.84 g/mol
• Exact Mass: 516.04
• IUPAC Name: 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one
• SMILES: CNc1nc(Nc2sc(C3(C(O)(O)O)CCN(C(O)(O)O)C3=O)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C15H16ClF3N6O7S/c1-20-7-5(13(17,18)19)4-21-11(23-7)24-8-6(16)22-9(33-8)12(14(27,28)29)2-3-25(10(12)26)15(30,31)32/h4,27-32H,2-3H2,1H3,(H2,20,21,23,24)
• InChIKey: PDFCBJVGRRZDSA-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 204.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.84
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one?

The IUPAC name of 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one (CID 145368512) is 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-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]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one?

The canonical SMILES for 3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one is CNc1nc(Nc2sc(C3(C(O)(O)O)CCN(C(O)(O)O)C3=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]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one?

The InChIKey is PDFCBJVGRRZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6O7S/c1-20-7-5(13(17,18)19)4-21-11(23-7)24-8-6(16)22-9(33-8)12(14(27,28)29)2-3-25(10(12)26)15(30,31)32/h4,27-32H,2-3H2,1H3,(H2,20,21,23,24).

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

3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one has a molecular weight of 516.84 g/mol, XLogP of -0.92, 6 rotatable bonds, 8 hydrogen bond donors, and 13 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]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 145368512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).