2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide

C25H25N5O3 — CID 44567629

IUPAC2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1
InChIInChI=1S/C25H25N5O3/c1-28(2)25-27-22-11-7-6-10-21(22)23(29(25)19-8-4-3-5-9-19)16-24(31)26-17-18-12-14-20(15-13-18)30(32)33/h3-15,23H,16-17H2,1-2H3,(H,26,31)
InChIKeyHCOLRSVHDDZVKO-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.41
Rot. Bonds6

About 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide

2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 44567629) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID44567629
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1
InChIInChI=1S/C25H25N5O3/c1-28(2)25-27-22-11-7-6-10-21(22)23(29(25)19-8-4-3-5-9-19)16-24(31)26-17-18-12-14-20(15-13-18)30(32)33/h3-15,23H,16-17H2,1-2H3,(H,26,31)
InChIKeyHCOLRSVHDDZVKO-UHFFFAOYSA-N
XLogP4.41
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide (CID 44567629) is 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide is CN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1.
What is the InChIKey of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is HCOLRSVHDDZVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-28(2)25-27-22-11-7-6-10-21(22)23(29(25)19-8-4-3-5-9-19)16-24(31)26-17-18-12-14-20(15-13-18)30(32)33/h3-15,23H,16-17H2,1-2H3,(H,26,31).
What are the key properties of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 443.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 44567629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).