ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate

C13H16F4N4O3 — CID 21198253

IUPACethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
SMILESCCOC(=O)C(CCCN=C(N)N)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H16F4N4O3/c1-2-23-12(22)6(4-3-5-20-13(18)19)24-9-7(14)10(16)21-11(17)8(9)15/h6H,2-5H2,1H3,(H4,18,19,20)
InChIKeyOGVDEDKOTTZOIL-UHFFFAOYSA-N
MW352.29 g/mol
LogP1.00
Rot. Bonds8

About ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate

ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate (PubChem CID 21198253) has the molecular formula C13H16F4N4O3 and a molecular weight of 352.29 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
PubChem CID21198253
Molecular FormulaC13H16F4N4O3
Molecular Weight352.29 g/mol
Exact Mass352.12
IUPAC Nameethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
SMILESCCOC(=O)C(CCCN=C(N)N)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H16F4N4O3/c1-2-23-12(22)6(4-3-5-20-13(18)19)24-9-7(14)10(16)21-11(17)8(9)15/h6H,2-5H2,1H3,(H4,18,19,20)
InChIKeyOGVDEDKOTTZOIL-UHFFFAOYSA-N
XLogP1.00
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate (CID 21198253) is ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate.
What is the SMILES notation for ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The canonical SMILES for ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate is CCOC(=O)C(CCCN=C(N)N)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The InChIKey is OGVDEDKOTTZOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N4O3/c1-2-23-12(22)6(4-3-5-20-13(18)19)24-9-7(14)10(16)21-11(17)8(9)15/h6H,2-5H2,1H3,(H4,18,19,20).
What are the key properties of ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate has a molecular weight of 352.29 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylideneamino)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate is sourced from PubChem (CID 21198253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).