[[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium

C9H13N4O2Tl — CID 163443735

IUPAC[[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium
SMILES[H]/N=C(\OCCOC)c1cnc(N)cc1N[Tl]
InChIInChI=1S/C9H13N4O2.Tl/c1-14-2-3-15-9(12)6-5-13-8(11)4-7(6)10;/h4-5,12H,2-3H2,1H3,(H3-,10,11,13);/q-1;+1/b12-9-;
InChIKeyBASWKBAJHQYMBW-MWMYENNMSA-N
MW413.61 g/mol
LogP0.15
Rot. Bonds5

About [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium

[[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium (PubChem CID 163443735) has the molecular formula C9H13N4O2Tl and a molecular weight of 413.61 g/mol. Its IUPAC name is [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium.

Molecular Properties

Compound Name[[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium
PubChem CID163443735
Molecular FormulaC9H13N4O2Tl
Molecular Weight413.61 g/mol
Exact Mass414.08
IUPAC Name[[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium
SMILES[H]/N=C(\OCCOC)c1cnc(N)cc1N[Tl]
InChIInChI=1S/C9H13N4O2.Tl/c1-14-2-3-15-9(12)6-5-13-8(11)4-7(6)10;/h4-5,12H,2-3H2,1H3,(H3-,10,11,13);/q-1;+1/b12-9-;
InChIKeyBASWKBAJHQYMBW-MWMYENNMSA-N
XLogP0.15
TPSA93.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium?
The IUPAC name of [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium (CID 163443735) is [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium.
What is the SMILES notation for [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium?
The canonical SMILES for [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium is [H]/N=C(\OCCOC)c1cnc(N)cc1N[Tl].
What is the InChIKey of [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium?
The InChIKey is BASWKBAJHQYMBW-MWMYENNMSA-N. The full InChI is InChI=1S/C9H13N4O2.Tl/c1-14-2-3-15-9(12)6-5-13-8(11)4-7(6)10;/h4-5,12H,2-3H2,1H3,(H3-,10,11,13);/q-1;+1/b12-9-;.
What are the key properties of [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium?
[[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium has a molecular weight of 413.61 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-[C-(2-methoxyethoxy)carbonimidoyl]-4-pyridinyl]amino]thallium is sourced from PubChem (CID 163443735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).