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

C21H17N9O2 — CID 22142865

IUPAC4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C21H17N9O2/c22-11-14-1-3-15(4-2-14)19-17(20-24-8-9-25-20)13-28-21(29-19)26-10-7-23-18-6-5-16(12-27-18)30(31)32/h1-6,8-9,12-13H,7,10H2,(H,23,27)(H,24,25)(H,26,28,29)
InChIKeyRIOLKEAMCHKZRT-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.23
Rot. Bonds8

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

4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 22142865) has the molecular formula C21H17N9O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID22142865
Molecular FormulaC21H17N9O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C21H17N9O2/c22-11-14-1-3-15(4-2-14)19-17(20-24-8-9-25-20)13-28-21(29-19)26-10-7-23-18-6-5-16(12-27-18)30(31)32/h1-6,8-9,12-13H,7,10H2,(H,23,27)(H,24,25)(H,26,28,29)
InChIKeyRIOLKEAMCHKZRT-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (CID 22142865) is 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2ncc[nH]2)cc1.
What is the InChIKey of 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is RIOLKEAMCHKZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O2/c22-11-14-1-3-15(4-2-14)19-17(20-24-8-9-25-20)13-28-21(29-19)26-10-7-23-18-6-5-16(12-27-18)30(31)32/h1-6,8-9,12-13H,7,10H2,(H,23,27)(H,24,25)(H,26,28,29).
What are the key properties of 4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(1H-imidazol-2-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-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).