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

C21H27N5O4 — CID 19142157

IUPACethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)OCC)CC3)c2N)c1
InChIInChI=1S/C21H27N5O4/c1-3-29-20(27)14-8-10-26(11-9-14)19-17(22)18(23-13-24-19)25-16-7-5-6-15(12-16)21(28)30-4-2/h5-7,12-14H,3-4,8-11,22H2,1-2H3,(H,23,24,25)
InChIKeyWLTJREACCCYLJL-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.76
Rot. Bonds7

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

ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19142157) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19142157
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)OCC)CC3)c2N)c1
InChIInChI=1S/C21H27N5O4/c1-3-29-20(27)14-8-10-26(11-9-14)19-17(22)18(23-13-24-19)25-16-7-5-6-15(12-16)21(28)30-4-2/h5-7,12-14H,3-4,8-11,22H2,1-2H3,(H,23,24,25)
InChIKeyWLTJREACCCYLJL-UHFFFAOYSA-N
XLogP2.76
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139525
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547393
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19142157) is ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)OCC)CC3)c2N)c1.
What is the InChIKey of ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is WLTJREACCCYLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-29-20(27)14-8-10-26(11-9-14)19-17(22)18(23-13-24-19)25-16-7-5-6-15(12-16)21(28)30-4-2/h5-7,12-14H,3-4,8-11,22H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19142157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).