4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C21H19F6N7 — CID 161264107

About 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 161264107) has the molecular formula C21H19F6N7 and a molecular weight of 483.42 g/mol. Its IUPAC name is 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 161264107
• Molecular Formula: C21H19F6N7
• Molecular Weight: 483.42 g/mol
• Exact Mass: 483.16
• IUPAC Name: 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: CC1(CNc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCC1
• InChI: InChI=1S/C21H19F6N7/c1-19(7-3-8-19)11-29-17-32-16(13-4-2-5-14(31-13)20(22,23)24)33-18(34-17)30-12-6-9-28-15(10-12)21(25,26)27/h2,4-6,9-10H,3,7-8,11H2,1H3,(H2,28,29,30,32,33,34)
• InChIKey: MNCIECCEGYFGEV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 88.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.42
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 161264107) is 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is CC1(CNc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCC1.

What is the InChIKey of 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is MNCIECCEGYFGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N7/c1-19(7-3-8-19)11-29-17-32-16(13-4-2-5-14(31-13)20(22,23)24)33-18(34-17)30-12-6-9-28-15(10-12)21(25,26)27/h2,4-6,9-10H,3,7-8,11H2,1H3,(H2,28,29,30,32,33,34).

What are the key properties of 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 483.42 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 161264107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).