ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C40H46N8O11S — CID 159731862

IUPACethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3ccc(C(C)=O)cc3)c2[N+](=O)[O-])CC1.CCOC(=O)C1CCN(c2ncnc(-c3ccc(S(=O)(=O)CC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24N4O6S.C20H22N4O5/c1-3-30-20(25)15-9-11-23(12-10-15)19-18(24(26)27)17(21-13-22-19)14-5-7-16(8-6-14)31(28,29)4-2;1-3-29-20(26)16-8-10-23(11-9-16)19-18(24(27)28)17(21-12-22-19)15-6-4-14(5-7-15)13(2)25/h5-8,13,15H,3-4,9-12H2,1-2H3;4-7,12,16H,3,8-11H2,1-2H3
InChIKeyNBIGVWNJCCDZJD-UHFFFAOYSA-N
MW846.92 g/mol
LogP5.66
Rot. Bonds13

About ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 159731862) has the molecular formula C40H46N8O11S and a molecular weight of 846.92 g/mol. Its IUPAC name is ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID159731862
Molecular FormulaC40H46N8O11S
Molecular Weight846.92 g/mol
Exact Mass846.30
IUPAC Nameethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3ccc(C(C)=O)cc3)c2[N+](=O)[O-])CC1.CCOC(=O)C1CCN(c2ncnc(-c3ccc(S(=O)(=O)CC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24N4O6S.C20H22N4O5/c1-3-30-20(25)15-9-11-23(12-10-15)19-18(24(26)27)17(21-13-22-19)14-5-7-16(8-6-14)31(28,29)4-2;1-3-29-20(26)16-8-10-23(11-9-16)19-18(24(27)28)17(21-12-22-19)15-6-4-14(5-7-15)13(2)25/h5-8,13,15H,3-4,9-12H2,1-2H3;4-7,12,16H,3,8-11H2,1-2H3
InChIKeyNBIGVWNJCCDZJD-UHFFFAOYSA-N
XLogP5.66
TPSA248.13 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 58216503
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 159731862) is ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(-c3ccc(C(C)=O)cc3)c2[N+](=O)[O-])CC1.CCOC(=O)C1CCN(c2ncnc(-c3ccc(S(=O)(=O)CC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is NBIGVWNJCCDZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S.C20H22N4O5/c1-3-30-20(25)15-9-11-23(12-10-15)19-18(24(26)27)17(21-13-22-19)14-5-7-16(8-6-14)31(28,29)4-2;1-3-29-20(26)16-8-10-23(11-9-16)19-18(24(27)28)17(21-12-22-19)15-6-4-14(5-7-15)13(2)25/h5-8,13,15H,3-4,9-12H2,1-2H3;4-7,12,16H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 846.92 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 159731862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).