5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one

C22H16BrCl2N3O4 — CID 22648145

IUPAC5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one
SMILESCOc1ccc(CN2Cc3c(Br)cc([N+](=O)[O-])cc3N(c3c(Cl)cccc3Cl)C2=O)cc1
InChIInChI=1S/C22H16BrCl2N3O4/c1-32-15-7-5-13(6-8-15)11-26-12-16-17(23)9-14(28(30)31)10-20(16)27(22(26)29)21-18(24)3-2-4-19(21)25/h2-10H,11-12H2,1H3
InChIKeyPYMRJIWRJFJULX-UHFFFAOYSA-N
MW537.20 g/mol
LogP6.95
Rot. Bonds5

About 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one

5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one (PubChem CID 22648145) has the molecular formula C22H16BrCl2N3O4 and a molecular weight of 537.20 g/mol. Its IUPAC name is 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one
PubChem CID22648145
Molecular FormulaC22H16BrCl2N3O4
Molecular Weight537.20 g/mol
Exact Mass534.97
IUPAC Name5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one
SMILESCOc1ccc(CN2Cc3c(Br)cc([N+](=O)[O-])cc3N(c3c(Cl)cccc3Cl)C2=O)cc1
InChIInChI=1S/C22H16BrCl2N3O4/c1-32-15-7-5-13(6-8-15)11-26-12-16-17(23)9-14(28(30)31)10-20(16)27(22(26)29)21-18(24)3-2-4-19(21)25/h2-10H,11-12H2,1H3
InChIKeyPYMRJIWRJFJULX-UHFFFAOYSA-N
XLogP6.95
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.20
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 22647922
methyl (3R)-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazolin-7-yl]-1-prop-2-enylpyrrolidine-3-carboxylate
CID 59067103
3-(2-chloro-4-nitrophenyl)-1-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 91653245
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 67188968
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one?
The IUPAC name of 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one (CID 22648145) is 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one.
What is the SMILES notation for 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one?
The canonical SMILES for 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one is COc1ccc(CN2Cc3c(Br)cc([N+](=O)[O-])cc3N(c3c(Cl)cccc3Cl)C2=O)cc1.
What is the InChIKey of 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one?
The InChIKey is PYMRJIWRJFJULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O4/c1-32-15-7-5-13(6-8-15)11-26-12-16-17(23)9-14(28(30)31)10-20(16)27(22(26)29)21-18(24)3-2-4-19(21)25/h2-10H,11-12H2,1H3.
What are the key properties of 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one?
5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one has a molecular weight of 537.20 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-nitro-4H-quinazolin-2-one is sourced from PubChem (CID 22648145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).