4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine

C15H20FN7 — CID 18229128

IUPAC4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC)nc(N/N=C(\C)c2cccc(F)c2)n1
InChIInChI=1S/C15H20FN7/c1-4-17-13-19-14(18-5-2)21-15(20-13)23-22-10(3)11-7-6-8-12(16)9-11/h6-9H,4-5H2,1-3H3,(H3,17,18,19,20,21,23)/b22-10+
InChIKeyULPCBNGUSKJHEZ-LSHDLFTRSA-N
MW317.37 g/mol
LogP2.71
Rot. Bonds7

About 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine

4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 18229128) has the molecular formula C15H20FN7 and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID18229128
Molecular FormulaC15H20FN7
Molecular Weight317.37 g/mol
Exact Mass317.18
IUPAC Name4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC)nc(N/N=C(\C)c2cccc(F)c2)n1
InChIInChI=1S/C15H20FN7/c1-4-17-13-19-14(18-5-2)21-15(20-13)23-22-10(3)11-7-6-8-12(16)9-11/h6-9H,4-5H2,1-3H3,(H3,17,18,19,20,21,23)/b22-10+
InChIKeyULPCBNGUSKJHEZ-LSHDLFTRSA-N
XLogP2.71
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.71
H-Bond Donors ≤ 53
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 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 18229128) is 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine is CCNc1nc(NCC)nc(N/N=C(\C)c2cccc(F)c2)n1.
What is the InChIKey of 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ULPCBNGUSKJHEZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C15H20FN7/c1-4-17-13-19-14(18-5-2)21-15(20-13)23-22-10(3)11-7-6-8-12(16)9-11/h6-9H,4-5H2,1-3H3,(H3,17,18,19,20,21,23)/b22-10+.
What are the key properties of 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 317.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 18229128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).