6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine

C18H23F4N7O — CID 69485046

About 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine

6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69485046) has the molecular formula C18H23F4N7O and a molecular weight of 429.42 g/mol. Its IUPAC name is 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 69485046
• Molecular Formula: C18H23F4N7O
• Molecular Weight: 429.42 g/mol
• Exact Mass: 429.19
• IUPAC Name: 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(F)(F)F)n1
• InChI: InChI=1S/C18H23F4N7O/c1-3-29-8-4-5-12(29)10-23-15-25-16(27-17(26-15)28-18(20,21)22)24-11-6-7-14(30-2)13(19)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,23,24,25,26,27,28)
• InChIKey: GSGWGZGIRJHKKF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 87.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.42
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine (CID 69485046) is 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(F)(F)F)n1.

What is the InChIKey of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is GSGWGZGIRJHKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N7O/c1-3-29-8-4-5-12(29)10-23-15-25-16(27-17(26-15)28-18(20,21)22)24-11-6-7-14(30-2)13(19)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,23,24,25,26,27,28).

What are the key properties of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine?

6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 429.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69485046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).