benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

C20H22N4O4 — CID 87275254

IUPACbenzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
SMILESC#Cc1ncc([N+](=O)[O-])c(N2CCC(C(=O)OCC)CC2)n1.c1ccccc1
InChIInChI=1S/C14H16N4O4.C6H6/c1-3-12-15-9-11(18(20)21)13(16-12)17-7-5-10(6-8-17)14(19)22-4-2;1-2-4-6-5-3-1/h1,9-10H,4-8H2,2H3;1-6H
InChIKeyZEHQKBIDNWUBLM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.83
Rot. Bonds4

About benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 87275254) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID87275254
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namebenzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
SMILESC#Cc1ncc([N+](=O)[O-])c(N2CCC(C(=O)OCC)CC2)n1.c1ccccc1
InChIInChI=1S/C14H16N4O4.C6H6/c1-3-12-15-9-11(18(20)21)13(16-12)17-7-5-10(6-8-17)14(19)22-4-2;1-2-4-6-5-3-1/h1,9-10H,4-8H2,2H3;1-6H
InChIKeyZEHQKBIDNWUBLM-UHFFFAOYSA-N
XLogP2.83
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.83
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate
CID 91585042
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
CID 51245763
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412

Frequently Asked Questions

What is the IUPAC name of benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (CID 87275254) is benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is C#Cc1ncc([N+](=O)[O-])c(N2CCC(C(=O)OCC)CC2)n1.c1ccccc1.
What is the InChIKey of benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is ZEHQKBIDNWUBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4.C6H6/c1-3-12-15-9-11(18(20)21)13(16-12)17-7-5-10(6-8-17)14(19)22-4-2;1-2-4-6-5-3-1/h1,9-10H,4-8H2,2H3;1-6H.
What are the key properties of benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 87275254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).