N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C24H18Cl2N8O2 — CID 18335003

IUPACN'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-n3cnc4ccccc43)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C24H18Cl2N8O2/c25-15-5-7-17(18(26)11-15)23-21(33-14-31-19-3-1-2-4-20(19)33)13-30-24(32-23)28-10-9-27-22-8-6-16(12-29-22)34(35)36/h1-8,11-14H,9-10H2,(H,27,29)(H,28,30,32)
InChIKeyUKNSWTHGRSUTFL-UHFFFAOYSA-N
MW521.37 g/mol
LogP5.62
Rot. Bonds8

About N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335003) has the molecular formula C24H18Cl2N8O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID18335003
Molecular FormulaC24H18Cl2N8O2
Molecular Weight521.37 g/mol
Exact Mass520.09
IUPAC NameN'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-n3cnc4ccccc43)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C24H18Cl2N8O2/c25-15-5-7-17(18(26)11-15)23-21(33-14-31-19-3-1-2-4-20(19)33)13-30-24(32-23)28-10-9-27-22-8-6-16(12-29-22)34(35)36/h1-8,11-14H,9-10H2,(H,27,29)(H,28,30,32)
InChIKeyUKNSWTHGRSUTFL-UHFFFAOYSA-N
XLogP5.62
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 55.62
H-Bond Donors ≤ 52
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 N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335003) is N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-n3cnc4ccccc43)c(-c3ccc(Cl)cc3Cl)n2)nc1.
What is the InChIKey of N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is UKNSWTHGRSUTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N8O2/c25-15-5-7-17(18(26)11-15)23-21(33-14-31-19-3-1-2-4-20(19)33)13-30-24(32-23)28-10-9-27-22-8-6-16(12-29-22)34(35)36/h1-8,11-14H,9-10H2,(H,27,29)(H,28,30,32).
What are the key properties of N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 521.37 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).