6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

C20H18F3N7 — CID 140720940

About 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 140720940) has the molecular formula C20H18F3N7 and a molecular weight of 413.41 g/mol. Its IUPAC name is 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
• PubChem CID: 140720940
• Molecular Formula: C20H18F3N7
• Molecular Weight: 413.41 g/mol
• Exact Mass: 413.16
• IUPAC Name: 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
• SMILES: [C-]#[N+]Cc1cc(Nc2cc(NC(C)C)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
• InChI: InChI=1S/C20H18F3N7/c1-12(2)26-17-10-18(27-13-7-8-25-14(9-13)11-24-3)30-19(29-17)15-5-4-6-16(28-15)20(21,22)23/h4-10,12H,11H2,1-2H3,(H2,25,26,27,29,30)
• InChIKey: YZEUFIMRBWKMJQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 79.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.41
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (CID 140720940) is 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is [C-]#[N+]Cc1cc(Nc2cc(NC(C)C)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1.

What is the InChIKey of 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?

The InChIKey is YZEUFIMRBWKMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7/c1-12(2)26-17-10-18(27-13-7-8-25-14(9-13)11-24-3)30-19(29-17)15-5-4-6-16(28-15)20(21,22)23/h4-10,12H,11H2,1-2H3,(H2,25,26,27,29,30).

What are the key properties of 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?

6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 413.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 140720940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).