tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate

C16H20Cl2FN5O2 — CID 154990747

IUPACtert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate
SMILES[H]/N=C(/c1cnc(Cl)c(F)c1/N=C/Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H20Cl2FN5O2/c1-16(2,3)26-15(25)24-6-4-23(5-7-24)14(20)10-8-21-13(18)11(19)12(10)22-9-17/h8-9,20H,4-7H2,1-3H3/b20-14-,22-9+
InChIKeyIHCDBXQUJKJYIT-VKRNIZJXSA-N
MW404.27 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate (PubChem CID 154990747) has the molecular formula C16H20Cl2FN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate
PubChem CID154990747
Molecular FormulaC16H20Cl2FN5O2
Molecular Weight404.27 g/mol
Exact Mass403.10
IUPAC Nametert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate
SMILES[H]/N=C(/c1cnc(Cl)c(F)c1/N=C/Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H20Cl2FN5O2/c1-16(2,3)26-15(25)24-6-4-23(5-7-24)14(20)10-8-21-13(18)11(19)12(10)22-9-17/h8-9,20H,4-7H2,1-3H3/b20-14-,22-9+
InChIKeyIHCDBXQUJKJYIT-VKRNIZJXSA-N
XLogP3.65
TPSA81.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate (CID 154990747) is tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate is [H]/N=C(/c1cnc(Cl)c(F)c1/N=C/Cl)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate?
The InChIKey is IHCDBXQUJKJYIT-VKRNIZJXSA-N. The full InChI is InChI=1S/C16H20Cl2FN5O2/c1-16(2,3)26-15(25)24-6-4-23(5-7-24)14(20)10-8-21-13(18)11(19)12(10)22-9-17/h8-9,20H,4-7H2,1-3H3/b20-14-,22-9+.
What are the key properties of tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate has a molecular weight of 404.27 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 154990747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).