2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial

C25H28F3N5S — CID 122541271

About 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial

2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial (PubChem CID 122541271) has the molecular formula C25H28F3N5S and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial.

Molecular Properties

• Compound Name: 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial
• PubChem CID: 122541271
• Molecular Formula: C25H28F3N5S
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1nc(Nc2cc(CCCN(C)C)cnc2C)ncc1CC=S
• InChI: InChI=1S/C25H28F3N5S/c1-16-12-20(25(26,27)28)7-8-21(16)23-19(9-11-34)15-30-24(32-23)31-22-13-18(14-29-17(22)2)6-5-10-33(3)4/h7-8,11-15H,5-6,9-10H2,1-4H3,(H,30,31,32)
• InChIKey: LOYRFTBJBMOWJH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial?

The IUPAC name of 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial (CID 122541271) is 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial.

What is the SMILES notation for 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial?

The canonical SMILES for 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial is Cc1cc(C(F)(F)F)ccc1-c1nc(Nc2cc(CCCN(C)C)cnc2C)ncc1CC=S.

What is the InChIKey of 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial?

The InChIKey is LOYRFTBJBMOWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5S/c1-16-12-20(25(26,27)28)7-8-21(16)23-19(9-11-34)15-30-24(32-23)31-22-13-18(14-29-17(22)2)6-5-10-33(3)4/h7-8,11-15H,5-6,9-10H2,1-4H3,(H,30,31,32).

What are the key properties of 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial?

2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial has a molecular weight of 487.60 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanethial is sourced from PubChem (CID 122541271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).