4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile

C21H18N10O2 — CID 22142929

IUPAC4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C21H18N10O2/c22-9-13-1-3-14(4-2-13)19-15(16-11-24-12-28-16)10-27-21(30-19)26-8-7-25-18-6-5-17(31(32)33)20(23)29-18/h1-6,10-12H,7-8H2,(H,24,28)(H3,23,25,29)(H,26,27,30)
InChIKeyXWNWAKVUZJOENS-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.81
Rot. Bonds8

About 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile

4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 22142929) has the molecular formula C21H18N10O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
PubChem CID22142929
Molecular FormulaC21H18N10O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C21H18N10O2/c22-9-13-1-3-14(4-2-13)19-15(16-11-24-12-28-16)10-27-21(30-19)26-8-7-25-18-6-5-17(31(32)33)20(23)29-18/h1-6,10-12H,7-8H2,(H,24,28)(H3,23,25,29)(H,26,27,30)
InChIKeyXWNWAKVUZJOENS-UHFFFAOYSA-N
XLogP2.81
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 54512552
N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 54209945
6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 69270878
N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22142747
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996
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
ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
CID 22142463
1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione
CID 22143089
3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide
CID 141018185
N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide
CID 58628996

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile (CID 22142929) is 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2cnc[nH]2)cc1.
What is the InChIKey of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is XWNWAKVUZJOENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10O2/c22-9-13-1-3-14(4-2-13)19-15(16-11-24-12-28-16)10-27-21(30-19)26-8-7-25-18-6-5-17(31(32)33)20(23)29-18/h1-6,10-12H,7-8H2,(H,24,28)(H3,23,25,29)(H,26,27,30).
What are the key properties of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile?
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 442.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).