ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate

C18H27N7O2 — CID 19142336

IUPACethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NCCCn3ccnc3)c2N)C1
InChIInChI=1S/C18H27N7O2/c1-2-27-18(26)14-5-3-9-25(11-14)17-15(19)16(22-12-23-17)21-6-4-8-24-10-7-20-13-24/h7,10,12-14H,2-6,8-9,11,19H2,1H3,(H,21,22,23)
InChIKeyXGTDVFGXGPTBQS-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.54
Rot. Bonds8

About ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142336) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142336
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Nameethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NCCCn3ccnc3)c2N)C1
InChIInChI=1S/C18H27N7O2/c1-2-27-18(26)14-5-3-9-25(11-14)17-15(19)16(22-12-23-17)21-6-4-8-24-10-7-20-13-24/h7,10,12-14H,2-6,8-9,11,19H2,1H3,(H,21,22,23)
InChIKeyXGTDVFGXGPTBQS-UHFFFAOYSA-N
XLogP1.54
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22544075
ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142266
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142287
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142227
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate (CID 19142336) is ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(NCCCn3ccnc3)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is XGTDVFGXGPTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-2-27-18(26)14-5-3-9-25(11-14)17-15(19)16(22-12-23-17)21-6-4-8-24-10-7-20-13-24/h7,10,12-14H,2-6,8-9,11,19H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).