ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C19H22N4O4 — CID 58216358

IUPACethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3cccc(C)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N4O4/c1-3-27-19(24)14-7-9-22(10-8-14)18-17(23(25)26)16(20-12-21-18)15-6-4-5-13(2)11-15/h4-6,11-12,14H,3,7-10H2,1-2H3
InChIKeyLIXQTOAYQWCDSZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.14
Rot. Bonds5

About ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216358) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58216358
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3cccc(C)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N4O4/c1-3-27-19(24)14-7-9-22(10-8-14)18-17(23(25)26)16(20-12-21-18)15-6-4-5-13(2)11-15/h4-6,11-12,14H,3,7-10H2,1-2H3
InChIKeyLIXQTOAYQWCDSZ-UHFFFAOYSA-N
XLogP3.14
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 58216358) is ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(-c3cccc(C)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is LIXQTOAYQWCDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-27-19(24)14-7-9-22(10-8-14)18-17(23(25)26)16(20-12-21-18)15-6-4-5-13(2)11-15/h4-6,11-12,14H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).