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

C19H31N5O2 — CID 19142332

IUPACethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NC3CCCCCC3)c2N)C1
InChIInChI=1S/C19H31N5O2/c1-2-26-19(25)14-8-7-11-24(12-14)18-16(20)17(21-13-22-18)23-15-9-5-3-4-6-10-15/h13-15H,2-12,20H2,1H3,(H,21,22,23)
InChIKeyGLXRTGUOANWFSQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142332) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142332
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nameethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NC3CCCCCC3)c2N)C1
InChIInChI=1S/C19H31N5O2/c1-2-26-19(25)14-8-7-11-24(12-14)18-16(20)17(21-13-22-18)23-15-9-5-3-4-6-10-15/h13-15H,2-12,20H2,1H3,(H,21,22,23)
InChIKeyGLXRTGUOANWFSQ-UHFFFAOYSA-N
XLogP2.97
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142266
ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22544075
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142289
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142336
ethyl 1-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142287

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate (CID 19142332) is ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(NC3CCCCCC3)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is GLXRTGUOANWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-2-26-19(25)14-8-7-11-24(12-14)18-16(20)17(21-13-22-18)23-15-9-5-3-4-6-10-15/h13-15H,2-12,20H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).