ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate

C16H25N5O2 — CID 19137273

IUPACethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(N3CCCC3)c2N)C1
InChIInChI=1S/C16H25N5O2/c1-2-23-16(22)12-6-5-9-21(10-12)15-13(17)14(18-11-19-15)20-7-3-4-8-20/h11-12H,2-10,17H2,1H3
InChIKeyLEJJCJPYWAPKCR-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.44
Rot. Bonds4

About ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate

ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 19137273) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID19137273
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nameethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(N3CCCC3)c2N)C1
InChIInChI=1S/C16H25N5O2/c1-2-23-16(22)12-6-5-9-21(10-12)15-13(17)14(18-11-19-15)20-7-3-4-8-20/h11-12H,2-10,17H2,1H3
InChIKeyLEJJCJPYWAPKCR-UHFFFAOYSA-N
XLogP1.44
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl 1-[5-amino-6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22543201
ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19139757
ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142349
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
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142227
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 102687115

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate (CID 19137273) is ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(N3CCCC3)c2N)C1.
What is the InChIKey of ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is LEJJCJPYWAPKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-2-23-16(22)12-6-5-9-21(10-12)15-13(17)14(18-11-19-15)20-7-3-4-8-20/h11-12H,2-10,17H2,1H3.
What are the key properties of ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate?
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 19137273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).