3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one

C22H17BrN4O4 — CID 5038051

IUPAC3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN4O4/c1-13-9-19(14(2)26(13)16-5-3-15(23)4-6-16)21(28)11-25-12-24-20-10-17(27(30)31)7-8-18(20)22(25)29/h3-10,12H,11H2,1-2H3
InChIKeyMIVWHRHFONQICJ-UHFFFAOYSA-N
MW481.31 g/mol
LogP4.36
Rot. Bonds5

About 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 5038051) has the molecular formula C22H17BrN4O4 and a molecular weight of 481.31 g/mol. Its IUPAC name is 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID5038051
Molecular FormulaC22H17BrN4O4
Molecular Weight481.31 g/mol
Exact Mass480.04
IUPAC Name3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN4O4/c1-13-9-19(14(2)26(13)16-5-3-15(23)4-6-16)21(28)11-25-12-24-20-10-17(27(30)31)7-8-18(20)22(25)29/h3-10,12H,11H2,1-2H3
InChIKeyMIVWHRHFONQICJ-UHFFFAOYSA-N
XLogP4.36
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 8025748
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
CID 3646772
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
3-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 22830883
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55448741
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one (CID 5038051) is 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one is Cc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is MIVWHRHFONQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O4/c1-13-9-19(14(2)26(13)16-5-3-15(23)4-6-16)21(28)11-25-12-24-20-10-17(27(30)31)7-8-18(20)22(25)29/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 481.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 5038051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).