tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate

C16H24ClN5O2 — CID 58270367

IUPACtert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24ClN5O2/c1-10(18)12-13(17)19-9-20-14(12)21-11-5-7-22(8-6-11)15(23)24-16(2,3)4/h9,11,18H,5-8H2,1-4H3,(H,19,20,21)/b18-10+
InChIKeyYVPASLYKODKQIX-VCHYOVAHSA-N
MW353.85 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 58270367) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID58270367
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24ClN5O2/c1-10(18)12-13(17)19-9-20-14(12)21-11-5-7-22(8-6-11)15(23)24-16(2,3)4/h9,11,18H,5-8H2,1-4H3,(H,19,20,21)/b18-10+
InChIKeyYVPASLYKODKQIX-VCHYOVAHSA-N
XLogP3.33
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 58270367) is tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is [H]/N=C(\C)c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is YVPASLYKODKQIX-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H24ClN5O2/c1-10(18)12-13(17)19-9-20-14(12)21-11-5-7-22(8-6-11)15(23)24-16(2,3)4/h9,11,18H,5-8H2,1-4H3,(H,19,20,21)/b18-10+.
What are the key properties of tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58270367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).