ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C16H27N5O2 — CID 112883042

IUPACethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCCCNc1nccc(NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C16H27N5O2/c1-3-5-9-17-15-18-10-6-14(20-15)19-13-7-11-21(12-8-13)16(22)23-4-2/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,17,18,19,20)
InChIKeyKEUWPHJVCYYIEW-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.72
Rot. Bonds7

About ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112883042) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112883042
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nameethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCCCNc1nccc(NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C16H27N5O2/c1-3-5-9-17-15-18-10-6-14(20-15)19-13-7-11-21(12-8-13)16(22)23-4-2/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,17,18,19,20)
InChIKeyKEUWPHJVCYYIEW-UHFFFAOYSA-N
XLogP2.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112908326
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897761
ethyl 4-[[2-(diethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897729
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112883526
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
ethyl 4-[[2-(butylamino)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109165564
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
ethyl 4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112889137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112883042) is ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCCCNc1nccc(NC2CCN(C(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is KEUWPHJVCYYIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-3-5-9-17-15-18-10-6-14(20-15)19-13-7-11-21(12-8-13)16(22)23-4-2/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,17,18,19,20).
What are the key properties of ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112883042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).