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

C19H29N5O4 — CID 23492412

IUPACethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N3CCCCC3CC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O4/c1-3-15-7-5-6-10-23(15)18-16(24(26)27)17(20-13-21-18)22-11-8-14(9-12-22)19(25)28-4-2/h13-15H,3-12H2,1-2H3
InChIKeyZTFNLFSAPJJUCP-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.93
Rot. Bonds6

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

ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23492412) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23492412
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nameethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N3CCCCC3CC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O4/c1-3-15-7-5-6-10-23(15)18-16(24(26)27)17(20-13-21-18)22-11-8-14(9-12-22)19(25)28-4-2/h13-15H,3-12H2,1-2H3
InChIKeyZTFNLFSAPJJUCP-UHFFFAOYSA-N
XLogP2.93
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-(2-ethylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 23492227
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23492759
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
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
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 23494134
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23492412) is ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(N3CCCCC3CC)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ZTFNLFSAPJJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-3-15-7-5-6-10-23(15)18-16(24(26)27)17(20-13-21-18)22-11-8-14(9-12-22)19(25)28-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23492412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).