ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C19H23N5O4 — CID 23494308

IUPACethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H23N5O4/c1-3-28-19(25)14-8-6-10-23(11-14)18-16(24(26)27)17(20-12-21-18)22-15-9-5-4-7-13(15)2/h4-5,7,9,12,14H,3,6,8,10-11H2,1-2H3,(H,20,21,22)
InChIKeyZGFHZLWBOIGRSK-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.22
Rot. Bonds6

About ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23494308) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23494308
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Nameethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H23N5O4/c1-3-28-19(25)14-8-6-10-23(11-14)18-16(24(26)27)17(20-12-21-18)22-15-9-5-4-7-13(15)2/h4-5,7,9,12,14H,3,6,8,10-11H2,1-2H3,(H,20,21,22)
InChIKeyZGFHZLWBOIGRSK-UHFFFAOYSA-N
XLogP3.22
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299
ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494330
ethyl 1-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494405
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23479646
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23494308) is ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is ZGFHZLWBOIGRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-3-28-19(25)14-8-6-10-23(11-14)18-16(24(26)27)17(20-12-21-18)22-15-9-5-4-7-13(15)2/h4-5,7,9,12,14H,3,6,8,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23494308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).