3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one

C23H20N4O4 — CID 4638113

IUPAC3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)c2C)cc1
InChIInChI=1S/C23H20N4O4/c1-14-4-6-17(7-5-14)26-15(2)10-20(16(26)3)22(28)12-25-13-24-21-11-18(27(30)31)8-9-19(21)23(25)29/h4-11,13H,12H2,1-3H3
InChIKeyMFDHNKVKOQUBSV-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.90
Rot. Bonds5

About 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 4638113) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID4638113
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)c2C)cc1
InChIInChI=1S/C23H20N4O4/c1-14-4-6-17(7-5-14)26-15(2)10-20(16(26)3)22(28)12-25-13-24-21-11-18(27(30)31)8-9-19(21)23(25)29/h4-11,13H,12H2,1-3H3
InChIKeyMFDHNKVKOQUBSV-UHFFFAOYSA-N
XLogP3.90
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.90
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'}

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Related Compounds

3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 8025748
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60519236
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-[(2,4-dimethylphenyl)carbamoyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308269
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
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3527118

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one (CID 4638113) is 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one is Cc1ccc(-n2c(C)cc(C(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)c2C)cc1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is MFDHNKVKOQUBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14-4-6-17(7-5-14)26-15(2)10-20(16(26)3)22(28)12-25-13-24-21-11-18(27(30)31)8-9-19(21)23(25)29/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 416.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 4638113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).