N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine

C17H19FN6 — CID 118656538

IUPACN-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine
SMILESFc1cccc(CCNCCNc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23)
InChIKeyYCRYBRYYCUMKOD-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.05
Rot. Bonds8

About N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine

N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 118656538) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine
PubChem CID118656538
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine
SMILESFc1cccc(CCNCCNc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23)
InChIKeyYCRYBRYYCUMKOD-UHFFFAOYSA-N
XLogP2.05
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine (CID 118656538) is N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine is Fc1cccc(CCNCCNc2ccnc(-n3ccnc3)n2)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is YCRYBRYYCUMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine?
N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 326.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 118656538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).