ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate

C21H25N5O4 — CID 88960249

IUPACethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCc3ccc4c(c3)CCO4)c2N=O)CC1
InChIInChI=1S/C21H25N5O4/c1-2-29-21(27)15-5-8-26(9-6-15)20-18(25-28)19(23-13-24-20)22-12-14-3-4-17-16(11-14)7-10-30-17/h3-4,11,13,15H,2,5-10,12H2,1H3,(H,22,23,24)
InChIKeyRGTGZIXNRLDGIV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.20
Rot. Bonds7

About ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 88960249) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID88960249
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCc3ccc4c(c3)CCO4)c2N=O)CC1
InChIInChI=1S/C21H25N5O4/c1-2-29-21(27)15-5-8-26(9-6-15)20-18(25-28)19(23-13-24-20)22-12-14-3-4-17-16(11-14)7-10-30-17/h3-4,11,13,15H,2,5-10,12H2,1H3,(H,22,23,24)
InChIKeyRGTGZIXNRLDGIV-UHFFFAOYSA-N
XLogP3.20
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3607385
ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
CID 89114885
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
5-nitroso-6-(4-propylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
CID 88960250
ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
CID 58723408
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
ethyl 1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 42226847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate (CID 88960249) is ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(NCc3ccc4c(c3)CCO4)c2N=O)CC1.
What is the InChIKey of ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is RGTGZIXNRLDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-29-21(27)15-5-8-26(9-6-15)20-18(25-28)19(23-13-24-20)22-12-14-3-4-17-16(11-14)7-10-30-17/h3-4,11,13,15H,2,5-10,12H2,1H3,(H,22,23,24).
What are the key properties of ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 88960249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).