3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine

C16H19Cl3N4 — CID 3317374

About 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine

3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine (PubChem CID 3317374) has the molecular formula C16H19Cl3N4 and a molecular weight of 373.72 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

• Compound Name: 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine
• PubChem CID: 3317374
• Molecular Formula: C16H19Cl3N4
• Molecular Weight: 373.72 g/mol
• Exact Mass: 372.07
• IUPAC Name: 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine
• SMILES: Cc1cc(C=NNc2nc(Cl)c(Cl)cc2Cl)c(C)n1CC(C)C
• InChI: InChI=1S/C16H19Cl3N4/c1-9(2)8-23-10(3)5-12(11(23)4)7-20-22-16-14(18)6-13(17)15(19)21-16/h5-7,9H,8H2,1-4H3,(H,21,22)
• InChIKey: QFSPXKIVLJVGET-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine?

The IUPAC name of 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine (CID 3317374) is 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine.

What is the SMILES notation for 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine?

The canonical SMILES for 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine is Cc1cc(C=NNc2nc(Cl)c(Cl)cc2Cl)c(C)n1CC(C)C.

What is the InChIKey of 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine?

The InChIKey is QFSPXKIVLJVGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N4/c1-9(2)8-23-10(3)5-12(11(23)4)7-20-22-16-14(18)6-13(17)15(19)21-16/h5-7,9H,8H2,1-4H3,(H,21,22).

What are the key properties of 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine?

3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine has a molecular weight of 373.72 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 3317374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).