6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine

C21H29Cl2FN6O3 — CID 123421545

IUPAC6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine
SMILESCOCCOCCOCCN1CCC(Nc2nnc(-c3cc(F)cc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C21H29Cl2FN6O3/c1-31-8-9-33-11-10-32-7-6-30-4-2-15(3-5-30)26-21-27-20(25)19(28-29-21)16-12-14(24)13-17(22)18(16)23/h12-13,15H,2-11H2,1H3,(H3,25,26,27,29)
InChIKeyWIYFRIGVURNQMP-UHFFFAOYSA-N
MW503.41 g/mol
LogP3.12
Rot. Bonds12

About 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine

6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine (PubChem CID 123421545) has the molecular formula C21H29Cl2FN6O3 and a molecular weight of 503.41 g/mol. Its IUPAC name is 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine
PubChem CID123421545
Molecular FormulaC21H29Cl2FN6O3
Molecular Weight503.41 g/mol
Exact Mass502.17
IUPAC Name6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine
SMILESCOCCOCCOCCN1CCC(Nc2nnc(-c3cc(F)cc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C21H29Cl2FN6O3/c1-31-8-9-33-11-10-32-7-6-30-4-2-15(3-5-30)26-21-27-20(25)19(28-29-21)16-12-14(24)13-17(22)18(16)23/h12-13,15H,2-11H2,1H3,(H3,25,26,27,29)
InChIKeyWIYFRIGVURNQMP-UHFFFAOYSA-N
XLogP3.12
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine (CID 123421545) is 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine is COCCOCCOCCN1CCC(Nc2nnc(-c3cc(F)cc(Cl)c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine?
The InChIKey is WIYFRIGVURNQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2FN6O3/c1-31-8-9-33-11-10-32-7-6-30-4-2-15(3-5-30)26-21-27-20(25)19(28-29-21)16-12-14(24)13-17(22)18(16)23/h12-13,15H,2-11H2,1H3,(H3,25,26,27,29).
What are the key properties of 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine?
6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine has a molecular weight of 503.41 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichloro-5-fluorophenyl)-3-N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 123421545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).