N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine

C20H18ClN3O4 — CID 126605179

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESClc1ccc2c(c1Nc1ncnc3cccc(OC4CCOCC4)c13)OCO2
InChIInChI=1S/C20H18ClN3O4/c21-13-4-5-16-19(27-11-26-16)18(13)24-20-17-14(22-10-23-20)2-1-3-15(17)28-12-6-8-25-9-7-12/h1-5,10,12H,6-9,11H2,(H,22,23,24)
InChIKeyXOGZFDOFONCLLI-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.31
Rot. Bonds4

About N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 126605179) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID126605179
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESClc1ccc2c(c1Nc1ncnc3cccc(OC4CCOCC4)c13)OCO2
InChIInChI=1S/C20H18ClN3O4/c21-13-4-5-16-19(27-11-26-16)18(13)24-20-17-14(22-10-23-20)2-1-3-15(17)28-12-6-8-25-9-7-12/h1-5,10,12H,6-9,11H2,(H,22,23,24)
InChIKeyXOGZFDOFONCLLI-UHFFFAOYSA-N
XLogP4.31
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine (CID 126605179) is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine is Clc1ccc2c(c1Nc1ncnc3cccc(OC4CCOCC4)c13)OCO2.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is XOGZFDOFONCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-13-4-5-16-19(27-11-26-16)18(13)24-20-17-14(22-10-23-20)2-1-3-15(17)28-12-6-8-25-9-7-12/h1-5,10,12H,6-9,11H2,(H,22,23,24).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 399.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 126605179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).