ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate

C20H24N4O5 — CID 89114885

IUPACethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3c(OC)cccc3OC)c2N=O)CC1
InChIInChI=1S/C20H24N4O5/c1-4-29-20(25)13-8-10-24(11-9-13)19-18(23-26)17(21-12-22-19)16-14(27-2)6-5-7-15(16)28-3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyILVDJCXUFROFPI-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.34
Rot. Bonds7

About ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 89114885) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID89114885
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3c(OC)cccc3OC)c2N=O)CC1
InChIInChI=1S/C20H24N4O5/c1-4-29-20(25)13-8-10-24(11-9-13)19-18(23-26)17(21-12-22-19)16-14(27-2)6-5-7-15(16)28-3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyILVDJCXUFROFPI-UHFFFAOYSA-N
XLogP3.34
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
CID 58723408
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate
CID 1462076
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
CID 88960249
ethyl 1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 42226847
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate (CID 89114885) is ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(-c3c(OC)cccc3OC)c2N=O)CC1.
What is the InChIKey of ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ILVDJCXUFROFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-29-20(25)13-8-10-24(11-9-13)19-18(23-26)17(21-12-22-19)16-14(27-2)6-5-7-15(16)28-3/h5-7,12-13H,4,8-11H2,1-3H3.
What are the key properties of ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 89114885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).