2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C24H21Cl2FN8O4 — CID 90484635

About 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 90484635) has the molecular formula C24H21Cl2FN8O4 and a molecular weight of 575.39 g/mol. Its IUPAC name is 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 90484635
• Molecular Formula: C24H21Cl2FN8O4
• Molecular Weight: 575.39 g/mol
• Exact Mass: 574.10
• IUPAC Name: 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)ccc1Cl
• InChI: InChI=1S/C24H20ClFN8O4.ClH/c25-19-7-1-15(13-20(19)34(35)36)21-8-6-18(38-21)14-27-32-23-29-22(28-17-4-2-16(26)3-5-17)30-24(31-23)33-9-11-37-12-10-33;/h1-8,13-14H,9-12H2,(H2,28,29,30,31,32);1H/b27-14-
• InChIKey: KYDSCBUXGXPVDD-JXTIHSCLSA-N
• XLogP: 5.28
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.39
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 90484635) is 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

What is the SMILES notation for 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The canonical SMILES for 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is Cl.O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)ccc1Cl.

What is the InChIKey of 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The InChIKey is KYDSCBUXGXPVDD-JXTIHSCLSA-N. The full InChI is InChI=1S/C24H20ClFN8O4.ClH/c25-19-7-1-15(13-20(19)34(35)36)21-8-6-18(38-21)14-27-32-23-29-22(28-17-4-2-16(26)3-5-17)30-24(31-23)33-9-11-37-12-10-33;/h1-8,13-14H,9-12H2,(H2,28,29,30,31,32);1H/b27-14-;.

What are the key properties of 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 575.39 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 90484635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).