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

C15H22ClN5O2 — CID 58270352

IUPACtert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C/c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-6-4-10(5-7-21)20-13-11(8-17)12(16)18-9-19-13/h8-10,17H,4-7H2,1-3H3,(H,18,19,20)/b17-8+
InChIKeyAGMXFHTWRMAALP-CAOOACKPSA-N
MW339.83 g/mol
LogP2.94
Rot. Bonds3

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

tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 58270352) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID58270352
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Nametert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C/c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-6-4-10(5-7-21)20-13-11(8-17)12(16)18-9-19-13/h8-10,17H,4-7H2,1-3H3,(H,18,19,20)/b17-8+
InChIKeyAGMXFHTWRMAALP-CAOOACKPSA-N
XLogP2.94
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 163967787
tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate
CID 88863307
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-methoxypiperidine-1-carboxylate;ethane;ethanimine
CID 143937940
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
CID 174277550
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 58270352) is tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is [H]/N=C/c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is AGMXFHTWRMAALP-CAOOACKPSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-6-4-10(5-7-21)20-13-11(8-17)12(16)18-9-19-13/h8-10,17H,4-7H2,1-3H3,(H,18,19,20)/b17-8+.
What are the key properties of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 339.83 g/mol, XLogP of 2.94, 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-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58270352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).