6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C20H20ClF5N6O — CID 11225598

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 11225598) has the molecular formula C20H20ClF5N6O and a molecular weight of 490.86 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• PubChem CID: 11225598
• Molecular Formula: C20H20ClF5N6O
• Molecular Weight: 490.86 g/mol
• Exact Mass: 490.13
• IUPAC Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• SMILES: CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-n3ccnc3)nc2NCC(F)(F)F)c(F)c1
• InChI: InChI=1S/C20H20ClF5N6O/c1-31(2)5-3-7-33-12-8-13(22)15(14(23)9-12)16-17(21)29-19(32-6-4-27-11-32)30-18(16)28-10-20(24,25)26/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,28,29,30)
• InChIKey: QIHITHOIUNZULD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.86
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 11225598) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-n3ccnc3)nc2NCC(F)(F)F)c(F)c1.

What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The InChIKey is QIHITHOIUNZULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF5N6O/c1-31(2)5-3-7-33-12-8-13(22)15(14(23)9-12)16-17(21)29-19(32-6-4-27-11-32)30-18(16)28-10-20(24,25)26/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,28,29,30).

What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 490.86 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 11225598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).