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

C23H26N4O5 — CID 5330192

IUPACN-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C23H26N4O5/c1-28-20-12-17-18(13-22(20)30-8-2-5-27-6-9-29-10-7-27)24-14-25-23(17)26-16-3-4-19-21(11-16)32-15-31-19/h3-4,11-14H,2,5-10,15H2,1H3,(H,24,25,26)
InChIKeySPMSHMQIEHPLRA-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.21
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 5330192) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID5330192
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C23H26N4O5/c1-28-20-12-17-18(13-22(20)30-8-2-5-27-6-9-29-10-7-27)24-14-25-23(17)26-16-3-4-19-21(11-16)32-15-31-19/h3-4,11-14H,2,5-10,15H2,1H3,(H,24,25,26)
InChIKeySPMSHMQIEHPLRA-UHFFFAOYSA-N
XLogP3.21
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.21
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-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 5330192) is N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is SPMSHMQIEHPLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-28-20-12-17-18(13-22(20)30-8-2-5-27-6-9-29-10-7-27)24-14-25-23(17)26-16-3-4-19-21(11-16)32-15-31-19/h3-4,11-14H,2,5-10,15H2,1H3,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 438.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 5330192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).