4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine

C24H20F3N9 — CID 139976482

About 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine

4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine (PubChem CID 139976482) has the molecular formula C24H20F3N9 and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
• PubChem CID: 139976482
• Molecular Formula: C24H20F3N9
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.18
• IUPAC Name: 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
• SMILES: CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(F)c(F)c2F)n1)c1ccncc1
• InChI: InChI=1S/C24H20F3N9/c1-14(16-5-9-28-10-6-16)33-35-20-13-21(36-34-15(2)17-7-11-29-12-8-17)32-24(31-20)30-19-4-3-18(25)22(26)23(19)27/h3-13H,1-2H3,(H3,30,31,32,35,36)
• InChIKey: OFSVBEMFZZZHPE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 112.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?

The IUPAC name of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine (CID 139976482) is 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine.

What is the SMILES notation for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?

The canonical SMILES for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(F)c(F)c2F)n1)c1ccncc1.

What is the InChIKey of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?

The InChIKey is OFSVBEMFZZZHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9/c1-14(16-5-9-28-10-6-16)33-35-20-13-21(36-34-15(2)17-7-11-29-12-8-17)32-24(31-20)30-19-4-3-18(25)22(26)23(19)27/h3-13H,1-2H3,(H3,30,31,32,35,36).

What are the key properties of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?

4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine has a molecular weight of 491.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).