(4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C25H25N7O4 — CID 70132927

IUPAC(4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC(CCNc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C25H25N7O4/c33-25(36-20-9-7-19(8-10-20)32(34)35)30-15-3-4-18(16-30)11-13-26-24-27-14-12-23(29-24)31-17-28-21-5-1-2-6-22(21)31/h1-2,5-10,12,14,17-18H,3-4,11,13,15-16H2,(H,26,27,29)
InChIKeyAMMRMYJBUVCHJE-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.44
Rot. Bonds7

About (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

(4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 70132927) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID70132927
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name(4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC(CCNc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C25H25N7O4/c33-25(36-20-9-7-19(8-10-20)32(34)35)30-15-3-4-18(16-30)11-13-26-24-27-14-12-23(29-24)31-17-28-21-5-1-2-6-22(21)31/h1-2,5-10,12,14,17-18H,3-4,11,13,15-16H2,(H,26,27,29)
InChIKeyAMMRMYJBUVCHJE-UHFFFAOYSA-N
XLogP4.44
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 70132927) is (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC(CCNc2nccc(-n3cnc4ccccc43)n2)C1.
What is the InChIKey of (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is AMMRMYJBUVCHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4/c33-25(36-20-9-7-19(8-10-20)32(34)35)30-15-3-4-18(16-30)11-13-26-24-27-14-12-23(29-24)31-17-28-21-5-1-2-6-22(21)31/h1-2,5-10,12,14,17-18H,3-4,11,13,15-16H2,(H,26,27,29).
What are the key properties of (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
(4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70132927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).