N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C24H28N4O5 — CID 5330193

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc4c3OCCO4)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H28N4O5/c1-29-21-14-17-19(15-22(21)31-9-3-6-28-7-10-30-11-8-28)25-16-26-24(17)27-18-4-2-5-20-23(18)33-13-12-32-20/h2,4-5,14-16H,3,6-13H2,1H3,(H,25,26,27)
InChIKeyOZRSEWXAPSSYHQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.25
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 5330193) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID5330193
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc4c3OCCO4)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H28N4O5/c1-29-21-14-17-19(15-22(21)31-9-3-6-28-7-10-30-11-8-28)25-16-26-24(17)27-18-4-2-5-20-23(18)33-13-12-32-20/h2,4-5,14-16H,3,6-13H2,1H3,(H,25,26,27)
InChIKeyOZRSEWXAPSSYHQ-UHFFFAOYSA-N
XLogP3.25
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 5330193) is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cccc4c3OCCO4)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is OZRSEWXAPSSYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-29-21-14-17-19(15-22(21)31-9-3-6-28-7-10-30-11-8-28)25-16-26-24(17)27-18-4-2-5-20-23(18)33-13-12-32-20/h2,4-5,14-16H,3,6-13H2,1H3,(H,25,26,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 452.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 5330193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).