2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C21H21ClFN7 — CID 5340415

IUPAC2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21ClFN7/c22-18-7-3-2-6-15(18)14-24-29-20-26-19(25-17-10-8-16(23)9-11-17)27-21(28-20)30-12-4-1-5-13-30/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29)/b24-14+
InChIKeyUNEMMXMXRGKFRM-ZVHZXABRSA-N
MW425.90 g/mol
LogP4.84
Rot. Bonds6

About 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 5340415) has the molecular formula C21H21ClFN7 and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID5340415
Molecular FormulaC21H21ClFN7
Molecular Weight425.90 g/mol
Exact Mass425.15
IUPAC Name2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21ClFN7/c22-18-7-3-2-6-15(18)14-24-29-20-26-19(25-17-10-8-16(23)9-11-17)27-21(28-20)30-12-4-1-5-13-30/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29)/b24-14+
InChIKeyUNEMMXMXRGKFRM-ZVHZXABRSA-N
XLogP4.84
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 5340415) is 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Fc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is UNEMMXMXRGKFRM-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H21ClFN7/c22-18-7-3-2-6-15(18)14-24-29-20-26-19(25-17-10-8-16(23)9-11-17)27-21(28-20)30-12-4-1-5-13-30/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29)/b24-14+.
What are the key properties of 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 425.90 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).