ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate

C19H26N6O2 — CID 32800686

IUPACethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCCN2CCN(c3ncccn3)CC2)nc1
InChIInChI=1S/C19H26N6O2/c1-2-27-18(26)16-5-6-17(23-15-16)20-9-4-10-24-11-13-25(14-12-24)19-21-7-3-8-22-19/h3,5-8,15H,2,4,9-14H2,1H3,(H,20,23)
InChIKeyCZUJJFLGFFGDFY-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.67
Rot. Bonds8

About ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate

ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate (PubChem CID 32800686) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate
PubChem CID32800686
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nameethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCCN2CCN(c3ncccn3)CC2)nc1
InChIInChI=1S/C19H26N6O2/c1-2-27-18(26)16-5-6-17(23-15-16)20-9-4-10-24-11-13-25(14-12-24)19-21-7-3-8-22-19/h3,5-8,15H,2,4,9-14H2,1H3,(H,20,23)
InChIKeyCZUJJFLGFFGDFY-UHFFFAOYSA-N
XLogP1.67
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate (CID 32800686) is ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NCCCN2CCN(c3ncccn3)CC2)nc1.
What is the InChIKey of ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate?
The InChIKey is CZUJJFLGFFGDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-2-27-18(26)16-5-6-17(23-15-16)20-9-4-10-24-11-13-25(14-12-24)19-21-7-3-8-22-19/h3,5-8,15H,2,4,9-14H2,1H3,(H,20,23).
What are the key properties of ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate?
ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate has a molecular weight of 370.46 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate is sourced from PubChem (CID 32800686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).