4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

C20H26ClN3O3 — CID 22140750

IUPAC4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESClc1ncnc2cc(OCCCN3CCCC3)cc(OC3CCOCC3)c12
InChIInChI=1S/C20H26ClN3O3/c21-20-19-17(22-14-23-20)12-16(26-9-3-8-24-6-1-2-7-24)13-18(19)27-15-4-10-25-11-5-15/h12-15H,1-11H2
InChIKeyTYKWZZLPGLRFJK-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.71
Rot. Bonds7

About 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (PubChem CID 22140750) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.

Molecular Properties

Compound Name4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
PubChem CID22140750
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESClc1ncnc2cc(OCCCN3CCCC3)cc(OC3CCOCC3)c12
InChIInChI=1S/C20H26ClN3O3/c21-20-19-17(22-14-23-20)12-16(26-9-3-8-24-6-1-2-7-24)13-18(19)27-15-4-10-25-11-5-15/h12-15H,1-11H2
InChIKeyTYKWZZLPGLRFJK-UHFFFAOYSA-N
XLogP3.71
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The IUPAC name of 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (CID 22140750) is 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.
What is the SMILES notation for 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The canonical SMILES for 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is Clc1ncnc2cc(OCCCN3CCCC3)cc(OC3CCOCC3)c12.
What is the InChIKey of 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The InChIKey is TYKWZZLPGLRFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c21-20-19-17(22-14-23-20)12-16(26-9-3-8-24-6-1-2-7-24)13-18(19)27-15-4-10-25-11-5-15/h12-15H,1-11H2.
What are the key properties of 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline has a molecular weight of 391.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is sourced from PubChem (CID 22140750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).