2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C21H18Cl2F2N8O — CID 171396062

IUPAC2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1/C=N/Nc1nc(N/N=C/c2c(F)cccc2Cl)nc(N2CCOCC2)n1
InChIInChI=1S/C21H18Cl2F2N8O/c22-15-3-1-5-17(24)13(15)11-26-31-19-28-20(30-21(29-19)33-7-9-34-10-8-33)32-27-12-14-16(23)4-2-6-18(14)25/h1-6,11-12H,7-10H2,(H2,28,29,30,31,32)/b26-11+,27-12+
InChIKeyOAEKSVKRGAOAGD-LYXAAFRTSA-N
MW507.33 g/mol
LogP4.19
Rot. Bonds7

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

2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 171396062) has the molecular formula C21H18Cl2F2N8O and a molecular weight of 507.33 g/mol. Its IUPAC name is 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID171396062
Molecular FormulaC21H18Cl2F2N8O
Molecular Weight507.33 g/mol
Exact Mass506.09
IUPAC Name2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1/C=N/Nc1nc(N/N=C/c2c(F)cccc2Cl)nc(N2CCOCC2)n1
InChIInChI=1S/C21H18Cl2F2N8O/c22-15-3-1-5-17(24)13(15)11-26-31-19-28-20(30-21(29-19)33-7-9-34-10-8-33)32-27-12-14-16(23)4-2-6-18(14)25/h1-6,11-12H,7-10H2,(H2,28,29,30,31,32)/b26-11+,27-12+
InChIKeyOAEKSVKRGAOAGD-LYXAAFRTSA-N
XLogP4.19
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 171396062) is 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Fc1cccc(Cl)c1/C=N/Nc1nc(N/N=C/c2c(F)cccc2Cl)nc(N2CCOCC2)n1.
What is the InChIKey of 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is OAEKSVKRGAOAGD-LYXAAFRTSA-N. The full InChI is InChI=1S/C21H18Cl2F2N8O/c22-15-3-1-5-17(24)13(15)11-26-31-19-28-20(30-21(29-19)33-7-9-34-10-8-33)32-27-12-14-16(23)4-2-6-18(14)25/h1-6,11-12H,7-10H2,(H2,28,29,30,31,32)/b26-11+,27-12+.
What are the key properties of 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 507.33 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171396062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).