1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone

C39H34BrN3O — CID 152789138

IUPAC1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone
SMILESCc1ccc(CN(C)C)cc1CC(=O)c1ccc(Cc2nc(-c3ccccc3-c3ccccc3Br)c3ccccc3n2)cc1
InChIInChI=1S/C39H34BrN3O/c1-26-16-17-28(25-43(2)3)22-30(26)24-37(44)29-20-18-27(19-21-29)23-38-41-36-15-9-7-13-34(36)39(42-38)33-12-5-4-10-31(33)32-11-6-8-14-35(32)40/h4-22H,23-25H2,1-3H3
InChIKeySEAURQDWFRZDEC-UHFFFAOYSA-N
MW640.63 g/mol
LogP9.11
Rot. Bonds9

About 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone

1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone (PubChem CID 152789138) has the molecular formula C39H34BrN3O and a molecular weight of 640.63 g/mol. Its IUPAC name is 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone
PubChem CID152789138
Molecular FormulaC39H34BrN3O
Molecular Weight640.63 g/mol
Exact Mass639.19
IUPAC Name1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone
SMILESCc1ccc(CN(C)C)cc1CC(=O)c1ccc(Cc2nc(-c3ccccc3-c3ccccc3Br)c3ccccc3n2)cc1
InChIInChI=1S/C39H34BrN3O/c1-26-16-17-28(25-43(2)3)22-30(26)24-37(44)29-20-18-27(19-21-29)23-38-41-36-15-9-7-13-34(36)39(42-38)33-12-5-4-10-31(33)32-11-6-8-14-35(32)40/h4-22H,23-25H2,1-3H3
InChIKeySEAURQDWFRZDEC-UHFFFAOYSA-N
XLogP9.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone (CID 152789138) is 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone is Cc1ccc(CN(C)C)cc1CC(=O)c1ccc(Cc2nc(-c3ccccc3-c3ccccc3Br)c3ccccc3n2)cc1.
What is the InChIKey of 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone?
The InChIKey is SEAURQDWFRZDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BrN3O/c1-26-16-17-28(25-43(2)3)22-30(26)24-37(44)29-20-18-27(19-21-29)23-38-41-36-15-9-7-13-34(36)39(42-38)33-12-5-4-10-31(33)32-11-6-8-14-35(32)40/h4-22H,23-25H2,1-3H3.
What are the key properties of 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone?
1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone has a molecular weight of 640.63 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone is sourced from PubChem (CID 152789138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).