3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one

C18H21F3N6O4S — CID 145368533

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

3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one (PubChem CID 145368533) has the molecular formula C18H21F3N6O4S and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one
• PubChem CID: 145368533
• Molecular Formula: C18H21F3N6O4S
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.13
• IUPAC Name: 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one
• SMILES: CCNc1nc(Nc2sc(C3(C(O)(O)O)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N6O4S/c1-2-22-11-9(17(19,20)21)7-24-15(26-11)27-12-10(8-3-4-8)25-14(32-12)16(18(29,30)31)5-6-23-13(16)28/h7-8,29-31H,2-6H2,1H3,(H,23,28)(H2,22,24,26,27)
• InChIKey: AJCHVKPGDQGMJG-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 152.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one?

The IUPAC name of 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one (CID 145368533) is 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one.

What is the SMILES notation for 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one?

The canonical SMILES for 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one is CCNc1nc(Nc2sc(C3(C(O)(O)O)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F.

What is the InChIKey of 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one?

The InChIKey is AJCHVKPGDQGMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O4S/c1-2-22-11-9(17(19,20)21)7-24-15(26-11)27-12-10(8-3-4-8)25-14(32-12)16(18(29,30)31)5-6-23-13(16)28/h7-8,29-31H,2-6H2,1H3,(H,23,28)(H2,22,24,26,27).

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

3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one has a molecular weight of 474.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 145368533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).