6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

C24H27BrN4O2 — CID 121453162

IUPAC6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
SMILESCOc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C24H27BrN4O2/c1-30-20-7-3-18(4-8-20)5-10-23-27-22-9-6-19(25)17-21(22)24(28-23)26-11-2-12-29-13-15-31-16-14-29/h3-10,17H,2,11-16H2,1H3,(H,26,27,28)/b10-5+
InChIKeyKTAVXPMVKUGNHQ-BJMVGYQFSA-N
MW483.41 g/mol
LogP4.71
Rot. Bonds8

About 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine (PubChem CID 121453162) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
PubChem CID121453162
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
SMILESCOc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C24H27BrN4O2/c1-30-20-7-3-18(4-8-20)5-10-23-27-22-9-6-19(25)17-21(22)24(28-23)26-11-2-12-29-13-15-31-16-14-29/h3-10,17H,2,11-16H2,1H3,(H,26,27,28)/b10-5+
InChIKeyKTAVXPMVKUGNHQ-BJMVGYQFSA-N
XLogP4.71
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
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 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine (CID 121453162) is 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine is COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The InChIKey is KTAVXPMVKUGNHQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-30-20-7-3-18(4-8-20)5-10-23-27-22-9-6-19(25)17-21(22)24(28-23)26-11-2-12-29-13-15-31-16-14-29/h3-10,17H,2,11-16H2,1H3,(H,26,27,28)/b10-5+.
What are the key properties of 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine has a molecular weight of 483.41 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine is sourced from PubChem (CID 121453162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).