3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

C24H22BrN3O5 — CID 6615114

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2O)cc(OC)c1OC
InChIInChI=1S/C24H22BrN3O5/c1-31-20-11-14(12-21(32-2)22(20)33-3)23-27-18-7-5-4-6-17(18)24(30)28(23)26-13-15-10-16(25)8-9-19(15)29/h4-12,26,29H,13H2,1-3H3
InChIKeySUKUKVSJHMQRQM-UHFFFAOYSA-N
MW512.36 g/mol
LogP4.30
Rot. Bonds7

About 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (PubChem CID 6615114) has the molecular formula C24H22BrN3O5 and a molecular weight of 512.36 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
PubChem CID6615114
Molecular FormulaC24H22BrN3O5
Molecular Weight512.36 g/mol
Exact Mass511.07
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2O)cc(OC)c1OC
InChIInChI=1S/C24H22BrN3O5/c1-31-20-11-14(12-21(32-2)22(20)33-3)23-27-18-7-5-4-6-17(18)24(30)28(23)26-13-15-10-16(25)8-9-19(15)29/h4-12,26,29H,13H2,1-3H3
InChIKeySUKUKVSJHMQRQM-UHFFFAOYSA-N
XLogP4.30
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-ethoxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 23761607
3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24990560
3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 6615142
3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one
CID 23992350
3-[(4-bromophenyl)methylamino]-2-(2-methoxyphenyl)quinazolin-4-one
CID 24987957
3-amino-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 777426
3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one
CID 135871074
(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide
CID 45105372
2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide
CID 6737770
3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 15996903
3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one
CID 23962291
3-[(4-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
CID 23907241

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (CID 6615114) is 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2O)cc(OC)c1OC.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The InChIKey is SUKUKVSJHMQRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O5/c1-31-20-11-14(12-21(32-2)22(20)33-3)23-27-18-7-5-4-6-17(18)24(30)28(23)26-13-15-10-16(25)8-9-19(15)29/h4-12,26,29H,13H2,1-3H3.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one has a molecular weight of 512.36 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 6615114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).