ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate

C21H34N6O4 — CID 23494134

IUPACethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H34N6O4/c1-6-31-19(28)14-7-9-26(10-8-14)18-16(27(29)30)17(22-13-23-18)24-15-11-20(2,3)25-21(4,5)12-15/h13-15,25H,6-12H2,1-5H3,(H,22,23,24)
InChIKeyASCCDGSNMZXEKA-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.89
Rot. Bonds6

About ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23494134) has the molecular formula C21H34N6O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23494134
Molecular FormulaC21H34N6O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Nameethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H34N6O4/c1-6-31-19(28)14-7-9-26(10-8-14)18-16(27(29)30)17(22-13-23-18)24-15-11-20(2,3)25-21(4,5)12-15/h13-15,25H,6-12H2,1-5H3,(H,22,23,24)
InChIKeyASCCDGSNMZXEKA-UHFFFAOYSA-N
XLogP2.89
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23492439
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
ethyl 1-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142227
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate (CID 23494134) is ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ASCCDGSNMZXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O4/c1-6-31-19(28)14-7-9-26(10-8-14)18-16(27(29)30)17(22-13-23-18)24-15-11-20(2,3)25-21(4,5)12-15/h13-15,25H,6-12H2,1-5H3,(H,22,23,24).
What are the key properties of ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23494134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).