4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C24H20I3N7 — CID 172940649

About 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172940649) has the molecular formula C24H20I3N7 and a molecular weight of 787.18 g/mol. Its IUPAC name is 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 172940649
• Molecular Formula: C24H20I3N7
• Molecular Weight: 787.18 g/mol
• Exact Mass: 786.89
• IUPAC Name: 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Cc1cncc(-c2cc(C)nc(N/N=C/c3ccc(Nc4cccc(C(I)(I)I)c4)cn3)n2)c1
• InChI: InChI=1S/C24H20I3N7/c1-15-8-17(12-28-11-15)22-9-16(2)31-23(33-22)34-30-14-20-6-7-21(13-29-20)32-19-5-3-4-18(10-19)24(25,26)27/h3-14,32H,1-2H3,(H,31,33,34)/b30-14+
• InChIKey: JYIPQZVKWMWHQR-AMVVHIIESA-N
• XLogP: 7.16
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.18
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 172940649) is 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Cc1cncc(-c2cc(C)nc(N/N=C/c3ccc(Nc4cccc(C(I)(I)I)c4)cn3)n2)c1.

What is the InChIKey of 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is JYIPQZVKWMWHQR-AMVVHIIESA-N. The full InChI is InChI=1S/C24H20I3N7/c1-15-8-17(12-28-11-15)22-9-16(2)31-23(33-22)34-30-14-20-6-7-21(13-29-20)32-19-5-3-4-18(10-19)24(25,26)27/h3-14,32H,1-2H3,(H,31,33,34)/b30-14+.

What are the key properties of 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 787.18 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-(5-methyl-3-pyridinyl)-N-[(E)-[5-[3-(triiodomethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 172940649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).