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

C25H25N7O4 — CID 18332639

IUPAC(4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H25N7O4/c1-17(28-24-26-13-12-23(29-24)31-16-27-21-6-2-3-7-22(21)31)18-5-4-14-30(15-18)25(33)36-20-10-8-19(9-11-20)32(34)35/h2-3,6-13,16-18H,4-5,14-15H2,1H3,(H,26,28,29)
InChIKeyFSSKMPHFQVITKA-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.44
Rot. Bonds6

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

(4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 18332639) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID18332639
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name(4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H25N7O4/c1-17(28-24-26-13-12-23(29-24)31-16-27-21-6-2-3-7-22(21)31)18-5-4-14-30(15-18)25(33)36-20-10-8-19(9-11-20)32(34)35/h2-3,6-13,16-18H,4-5,14-15H2,1H3,(H,26,28,29)
InChIKeyFSSKMPHFQVITKA-UHFFFAOYSA-N
XLogP4.44
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 18332639) is (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is FSSKMPHFQVITKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-17(28-24-26-13-12-23(29-24)31-16-27-21-6-2-3-7-22(21)31)18-5-4-14-30(15-18)25(33)36-20-10-8-19(9-11-20)32(34)35/h2-3,6-13,16-18H,4-5,14-15H2,1H3,(H,26,28,29).
What are the key properties of (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
(4-nitrophenyl) 3-[1-[[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, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18332639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).