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

C16H25N5O2 — CID 91779196

IUPACethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(C3CC(N)C3)ncn2)CC1
InChIInChI=1S/C16H25N5O2/c1-2-23-16(22)21-5-3-13(4-6-21)20-15-9-14(18-10-19-15)11-7-12(17)8-11/h9-13H,2-8,17H2,1H3,(H,18,19,20)
InChIKeyAVSXXWPUROWKOH-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.71
Rot. Bonds4

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

ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 91779196) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID91779196
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nameethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(C3CC(N)C3)ncn2)CC1
InChIInChI=1S/C16H25N5O2/c1-2-23-16(22)21-5-3-13(4-6-21)20-15-9-14(18-10-19-15)11-7-12(17)8-11/h9-13H,2-8,17H2,1H3,(H,18,19,20)
InChIKeyAVSXXWPUROWKOH-UHFFFAOYSA-N
XLogP1.71
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(6-cyclobutylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849522
1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride
CID 154903346
ethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112856231
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849
[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 91777425
ethyl 4-[(6-propylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241296
ethyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241126
ethyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862856
ethyl 4-[[6-(propan-2-ylcarbamoyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109338885
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112860217
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxylate
CID 130405890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 91779196) is ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(C3CC(N)C3)ncn2)CC1.
What is the InChIKey of ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is AVSXXWPUROWKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-2-23-16(22)21-5-3-13(4-6-21)20-15-9-14(18-10-19-15)11-7-12(17)8-11/h9-13H,2-8,17H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91779196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).