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

C17H29N5O2 — CID 19139757

IUPACethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCCCN(C)c1ncnc(N2CCCC(C(=O)OCC)C2)c1N
InChIInChI=1S/C17H29N5O2/c1-4-6-9-21(3)15-14(18)16(20-12-19-15)22-10-7-8-13(11-22)17(23)24-5-2/h12-13H,4-11,18H2,1-3H3
InChIKeyTUUQDOXMIAZJGI-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.07
Rot. Bonds7

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

ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19139757) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19139757
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCCCN(C)c1ncnc(N2CCCC(C(=O)OCC)C2)c1N
InChIInChI=1S/C17H29N5O2/c1-4-6-9-21(3)15-14(18)16(20-12-19-15)22-10-7-8-13(11-22)17(23)24-5-2/h12-13H,4-11,18H2,1-3H3
InChIKeyTUUQDOXMIAZJGI-UHFFFAOYSA-N
XLogP2.07
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
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-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-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22543201
ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142349
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
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-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142336
ethyl 1-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142227

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate (CID 19139757) is ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate is CCCCN(C)c1ncnc(N2CCCC(C(=O)OCC)C2)c1N.
What is the InChIKey of ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is TUUQDOXMIAZJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-6-9-21(3)15-14(18)16(20-12-19-15)22-10-7-8-13(11-22)17(23)24-5-2/h12-13H,4-11,18H2,1-3H3.
What are the key properties of ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.07, 7 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-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19139757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).