tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate

C19H22ClN5O4 — CID 46901714

IUPACtert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(Cl)c3)n2)CC1
InChIInChI=1S/C19H22ClN5O4/c1-19(2,3)29-18(26)24-8-6-23(7-9-24)17-12-14(25(27)28)11-15(22-17)13-4-5-21-16(20)10-13/h4-5,10-12H,6-9H2,1-3H3
InChIKeyBHFVSEBJQCTGRJ-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46901714) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46901714
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Nametert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(Cl)c3)n2)CC1
InChIInChI=1S/C19H22ClN5O4/c1-19(2,3)29-18(26)24-8-6-23(7-9-24)17-12-14(25(27)28)11-15(22-17)13-4-5-21-16(20)10-13/h4-5,10-12H,6-9H2,1-3H3
InChIKeyBHFVSEBJQCTGRJ-UHFFFAOYSA-N
XLogP3.76
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 86652644
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87280225
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate (CID 46901714) is tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(Cl)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BHFVSEBJQCTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-19(2,3)29-18(26)24-8-6-23(7-9-24)17-12-14(25(27)28)11-15(22-17)13-4-5-21-16(20)10-13/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46901714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).