6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine

C24H30BrN3O — CID 67684787

About 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine

6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 67684787) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

• Compound Name: 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
• PubChem CID: 67684787
• Molecular Formula: C24H30BrN3O
• Molecular Weight: 456.43 g/mol
• Exact Mass: 455.16
• IUPAC Name: 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
• SMILES: C=CCN(C)CCCCCCOc1ccc2c(c1)NC=NC2c1ccc(Br)cc1
• InChI: InChI=1S/C24H30BrN3O/c1-3-14-28(2)15-6-4-5-7-16-29-21-12-13-22-23(17-21)26-18-27-24(22)19-8-10-20(25)11-9-19/h3,8-13,17-18,24H,1,4-7,14-16H2,2H3,(H,26,27)
• InChIKey: WQTKTIURSFBSGK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?

The IUPAC name of 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine (CID 67684787) is 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine.

What is the SMILES notation for 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?

The canonical SMILES for 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc2c(c1)NC=NC2c1ccc(Br)cc1.

What is the InChIKey of 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?

The InChIKey is WQTKTIURSFBSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O/c1-3-14-28(2)15-6-4-5-7-16-29-21-12-13-22-23(17-21)26-18-27-24(22)19-8-10-20(25)11-9-19/h3,8-13,17-18,24H,1,4-7,14-16H2,2H3,(H,26,27).

What are the key properties of 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?

6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine has a molecular weight of 456.43 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 67684787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).