5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C26H26N4O3 — CID 135982332

IUPAC5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H26N4O3/c1-30(16-18-8-4-3-5-9-18)17-20-11-7-13-22-23(20)25(31)29-24(28-22)26(32)27-15-19-10-6-12-21(14-19)33-2/h3-14H,15-17H2,1-2H3,(H,27,32)(H,28,29,31)
InChIKeyWCUPVTFYSGYEFZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.49
Rot. Bonds8

About 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135982332) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135982332
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H26N4O3/c1-30(16-18-8-4-3-5-9-18)17-20-11-7-13-22-23(20)25(31)29-24(28-22)26(32)27-15-19-10-6-12-21(14-19)33-2/h3-14H,15-17H2,1-2H3,(H,27,32)(H,28,29,31)
InChIKeyWCUPVTFYSGYEFZ-UHFFFAOYSA-N
XLogP3.49
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135982332) is 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is WCUPVTFYSGYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-30(16-18-8-4-3-5-9-18)17-20-11-7-13-22-23(20)25(31)29-24(28-22)26(32)27-15-19-10-6-12-21(14-19)33-2/h3-14H,15-17H2,1-2H3,(H,27,32)(H,28,29,31).
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135982332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).