N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C21H17F3N8O2 — CID 22143003

IUPACN'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(C(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C21H17F3N8O2/c22-21(23,24)14-3-1-13(2-4-14)18-16(19-26-8-9-27-19)12-30-20(31-18)28-10-7-25-17-6-5-15(11-29-17)32(33)34/h1-6,8-9,11-12H,7,10H2,(H,25,29)(H,26,27)(H,28,30,31)
InChIKeyFLOHXIWWARULOO-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.38
Rot. Bonds8

About N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 22143003) has the molecular formula C21H17F3N8O2 and a molecular weight of 470.42 g/mol. Its IUPAC name is N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID22143003
Molecular FormulaC21H17F3N8O2
Molecular Weight470.42 g/mol
Exact Mass470.14
IUPAC NameN'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(C(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C21H17F3N8O2/c22-21(23,24)14-3-1-13(2-4-14)18-16(19-26-8-9-27-19)12-30-20(31-18)28-10-7-25-17-6-5-15(11-29-17)32(33)34/h1-6,8-9,11-12H,7,10H2,(H,25,29)(H,26,27)(H,28,30,31)
InChIKeyFLOHXIWWARULOO-UHFFFAOYSA-N
XLogP4.38
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 22143003) is N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(C(F)(F)F)cc3)n2)nc1.
What is the InChIKey of N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is FLOHXIWWARULOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O2/c22-21(23,24)14-3-1-13(2-4-14)18-16(19-26-8-9-27-19)12-30-20(31-18)28-10-7-25-17-6-5-15(11-29-17)32(33)34/h1-6,8-9,11-12H,7,10H2,(H,25,29)(H,26,27)(H,28,30,31).
What are the key properties of N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 470.42 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 22143003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).