ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C17H29N5O2 — CID 112908326

IUPACethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCCCNc1nc(C)cc(NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C17H29N5O2/c1-4-6-9-18-16-19-13(3)12-15(21-16)20-14-7-10-22(11-8-14)17(23)24-5-2/h12,14H,4-11H2,1-3H3,(H2,18,19,20,21)
InChIKeyIOSMKLFWXZYUOH-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.03
Rot. Bonds7

About ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112908326) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112908326
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCCCNc1nc(C)cc(NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C17H29N5O2/c1-4-6-9-18-16-19-13(3)12-15(21-16)20-14-7-10-22(11-8-14)17(23)24-5-2/h12,14H,4-11H2,1-3H3,(H2,18,19,20,21)
InChIKeyIOSMKLFWXZYUOH-UHFFFAOYSA-N
XLogP3.03
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.03
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)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 4-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112908519
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298
ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112935027
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[[2-(cyclopropylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112933135
ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109361602
ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112923261
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112908326) is ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is CCCCNc1nc(C)cc(NC2CCN(C(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is IOSMKLFWXZYUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-6-9-18-16-19-13(3)12-15(21-16)20-14-7-10-22(11-8-14)17(23)24-5-2/h12,14H,4-11H2,1-3H3,(H2,18,19,20,21).
What are the key properties of ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.03, 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)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112908326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).