2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine

C22H26FIN4O4 — CID 91363838

IUPAC2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine
SMILESNc1ccc2nc(OCCOCCOCCOCCF)nc(Nc3cccc(I)c3)c2c1
InChIInChI=1S/C22H26FIN4O4/c23-6-7-29-8-9-30-10-11-31-12-13-32-22-27-20-5-4-17(25)15-19(20)21(28-22)26-18-3-1-2-16(24)14-18/h1-5,14-15H,6-13,25H2,(H,26,27,28)
InChIKeyOTGUCEFBULARPV-UHFFFAOYSA-N
MW556.38 g/mol
LogP3.96
Rot. Bonds14

About 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine

2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine (PubChem CID 91363838) has the molecular formula C22H26FIN4O4 and a molecular weight of 556.38 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine
PubChem CID91363838
Molecular FormulaC22H26FIN4O4
Molecular Weight556.38 g/mol
Exact Mass556.10
IUPAC Name2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine
SMILESNc1ccc2nc(OCCOCCOCCOCCF)nc(Nc3cccc(I)c3)c2c1
InChIInChI=1S/C22H26FIN4O4/c23-6-7-29-8-9-30-10-11-31-12-13-32-22-27-20-5-4-17(25)15-19(20)21(28-22)26-18-3-1-2-16(24)14-18/h1-5,14-15H,6-13,25H2,(H,26,27,28)
InChIKeyOTGUCEFBULARPV-UHFFFAOYSA-N
XLogP3.96
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide
CID 24960842
2-(2-aminoethyl)-4-N-(3-bromophenyl)quinazoline-4,6-diamine;dihydrochloride
CID 118386833
3-N-(3-iodophenyl)quinoxaline-2,3-diamine
CID 102985385
4-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]quinolin-2-yl](18F)aniline
CID 73442994
4-N-(4-iodophenyl)quinazoline-4,6-diamine
CID 64588865
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine
CID 123995296
3,5-dichloro-6-hydrazinyl-N-(3-iodophenyl)pyridin-2-amine
CID 102762322
4-N-(4-fluorophenyl)quinazoline-4,6-diamine
CID 64590257
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline
CID 63487821
3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine
CID 115506539

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine?
The IUPAC name of 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine (CID 91363838) is 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine.
What is the SMILES notation for 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine?
The canonical SMILES for 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine is Nc1ccc2nc(OCCOCCOCCOCCF)nc(Nc3cccc(I)c3)c2c1.
What is the InChIKey of 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine?
The InChIKey is OTGUCEFBULARPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN4O4/c23-6-7-29-8-9-30-10-11-31-12-13-32-22-27-20-5-4-17(25)15-19(20)21(28-22)26-18-3-1-2-16(24)14-18/h1-5,14-15H,6-13,25H2,(H,26,27,28).
What are the key properties of 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine?
2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine has a molecular weight of 556.38 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-4-N-(3-iodophenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 91363838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).