N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C20H16F2N8O2 — CID 18334998

IUPACN'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(F)cc3F)n2)nc1
InChIInChI=1S/C20H16F2N8O2/c21-13-1-3-15(16(22)9-13)19-17(29-8-7-23-12-29)11-27-20(28-19)25-6-5-24-18-4-2-14(10-26-18)30(31)32/h1-4,7-12H,5-6H2,(H,24,26)(H,25,27,28)
InChIKeyNSZKNGLSUKZXNQ-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.43
Rot. Bonds8

About N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18334998) has the molecular formula C20H16F2N8O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID18334998
Molecular FormulaC20H16F2N8O2
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC NameN'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(F)cc3F)n2)nc1
InChIInChI=1S/C20H16F2N8O2/c21-13-1-3-15(16(22)9-13)19-17(29-8-7-23-12-29)11-27-20(28-19)25-6-5-24-18-4-2-14(10-26-18)30(31)32/h1-4,7-12H,5-6H2,(H,24,26)(H,25,27,28)
InChIKeyNSZKNGLSUKZXNQ-UHFFFAOYSA-N
XLogP3.43
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.43
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'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18334998) is N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(F)cc3F)n2)nc1.
What is the InChIKey of N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is NSZKNGLSUKZXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N8O2/c21-13-1-3-15(16(22)9-13)19-17(29-8-7-23-12-29)11-27-20(28-19)25-6-5-24-18-4-2-14(10-26-18)30(31)32/h1-4,7-12H,5-6H2,(H,24,26)(H,25,27,28).
What are the key properties of N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 438.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18334998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).