ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate

C12H17ClN4O2 — CID 23477504

IUPACethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Cl)c2N)CC1
InChIInChI=1S/C12H17ClN4O2/c1-2-19-12(18)8-3-5-17(6-4-8)11-9(14)10(13)15-7-16-11/h7-8H,2-6,14H2,1H3
InChIKeyGJXYJGRXPJLGBZ-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.49
Rot. Bonds3

About ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate

ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 23477504) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID23477504
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Nameethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Cl)c2N)CC1
InChIInChI=1S/C12H17ClN4O2/c1-2-19-12(18)8-3-5-17(6-4-8)11-9(14)10(13)15-7-16-11/h7-8H,2-6,14H2,1H3
InChIKeyGJXYJGRXPJLGBZ-UHFFFAOYSA-N
XLogP1.49
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate (CID 23477504) is ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Cl)c2N)CC1.
What is the InChIKey of ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is GJXYJGRXPJLGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-2-19-12(18)8-3-5-17(6-4-8)11-9(14)10(13)15-7-16-11/h7-8H,2-6,14H2,1H3.
What are the key properties of ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 284.75 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 23477504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).