4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile

C21H17N9O2 — CID 22142480

IUPAC4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C21H17N9O2/c22-9-14-1-3-15(4-2-14)20-17(18-12-23-13-28-18)11-27-21(29-20)25-8-7-24-19-6-5-16(10-26-19)30(31)32/h1-6,10-13H,7-8H2,(H,23,28)(H,24,26)(H,25,27,29)
InChIKeyDNLVFKNMIJDSOV-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.23
Rot. Bonds8

About 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile

4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 22142480) has the molecular formula C21H17N9O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID22142480
Molecular FormulaC21H17N9O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C21H17N9O2/c22-9-14-1-3-15(4-2-14)20-17(18-12-23-13-28-18)11-27-21(29-20)25-8-7-24-19-6-5-16(10-26-19)30(31)32/h1-6,10-13H,7-8H2,(H,23,28)(H,24,26)(H,25,27,29)
InChIKeyDNLVFKNMIJDSOV-UHFFFAOYSA-N
XLogP3.23
TPSA158.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 54512552
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
CID 22142929
N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 54209945
N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22142747
N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279180
N-[2-[[4-(2-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 90962093
N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22143003
N-[2-[4-(2-chlorophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234269
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
(2-hydroxy-3-morpholin-4-ylpropyl) 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142686
4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile
CID 57240320
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (CID 22142480) is 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)cc1.
What is the InChIKey of 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is DNLVFKNMIJDSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O2/c22-9-14-1-3-15(4-2-14)20-17(18-12-23-13-28-18)11-27-21(29-20)25-8-7-24-19-6-5-16(10-26-19)30(31)32/h1-6,10-13H,7-8H2,(H,23,28)(H,24,26)(H,25,27,29).
What are the key properties of 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 427.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).