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

C22H26BrFN4O4 — CID 87780826

IUPAC4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NOCC(OCCOCCOCCF)c3cccc(Br)c3)c2c1
InChIInChI=1S/C22H26BrFN4O4/c23-17-3-1-2-16(12-17)21(31-11-10-30-9-8-29-7-6-24)14-32-28-22-19-13-18(25)4-5-20(19)26-15-27-22/h1-5,12-13,15,21H,6-11,14,25H2,(H,26,27,28)
InChIKeyYTKFTHUQQLQSKB-UHFFFAOYSA-N
MW509.38 g/mol
LogP4.08
Rot. Bonds14

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

4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine (PubChem CID 87780826) has the molecular formula C22H26BrFN4O4 and a molecular weight of 509.38 g/mol. Its IUPAC name is 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine
PubChem CID87780826
Molecular FormulaC22H26BrFN4O4
Molecular Weight509.38 g/mol
Exact Mass508.11
IUPAC Name4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NOCC(OCCOCCOCCF)c3cccc(Br)c3)c2c1
InChIInChI=1S/C22H26BrFN4O4/c23-17-3-1-2-16(12-17)21(31-11-10-30-9-8-29-7-6-24)14-32-28-22-19-13-18(25)4-5-20(19)26-15-27-22/h1-5,12-13,15,21H,6-11,14,25H2,(H,26,27,28)
InChIKeyYTKFTHUQQLQSKB-UHFFFAOYSA-N
XLogP4.08
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 54.08
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine (CID 87780826) is 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine is Nc1ccc2ncnc(NOCC(OCCOCCOCCF)c3cccc(Br)c3)c2c1.
What is the InChIKey of 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?
The InChIKey is YTKFTHUQQLQSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN4O4/c23-17-3-1-2-16(12-17)21(31-11-10-30-9-8-29-7-6-24)14-32-28-22-19-13-18(25)4-5-20(19)26-15-27-22/h1-5,12-13,15,21H,6-11,14,25H2,(H,26,27,28).
What are the key properties of 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?
4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine has a molecular weight of 509.38 g/mol, XLogP of 4.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine is sourced from PubChem (CID 87780826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).