N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline

C22H23FN4O2 — CID 58362515

IUPACN-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline
SMILESFCCOCCOCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C22H23FN4O2/c23-10-13-28-15-16-29-14-11-24-18-7-5-17(6-8-18)19-9-12-27-21-4-2-1-3-20(21)26-22(27)25-19/h1-9,12,24H,10-11,13-16H2
InChIKeyPUJSCNCIHHWKFW-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.96
Rot. Bonds10

About N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline

N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline (PubChem CID 58362515) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline.

Molecular Properties

Compound NameN-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline
PubChem CID58362515
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline
SMILESFCCOCCOCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C22H23FN4O2/c23-10-13-28-15-16-29-14-11-24-18-7-5-17(6-8-18)19-9-12-27-21-4-2-1-3-20(21)26-22(27)25-19/h1-9,12,24H,10-11,13-16H2
InChIKeyPUJSCNCIHHWKFW-UHFFFAOYSA-N
XLogP3.96
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline?
The IUPAC name of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline (CID 58362515) is N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline.
What is the SMILES notation for N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline?
The canonical SMILES for N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline is FCCOCCOCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.
What is the InChIKey of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline?
The InChIKey is PUJSCNCIHHWKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-10-13-28-15-16-29-14-11-24-18-7-5-17(6-8-18)19-9-12-27-21-4-2-1-3-20(21)26-22(27)25-19/h1-9,12,24H,10-11,13-16H2.
What are the key properties of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline?
N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline has a molecular weight of 394.45 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline is sourced from PubChem (CID 58362515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).