4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

C35H34N4O4 — CID 15989612

IUPAC4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3=O)cc2)cc1
InChIInChI=1S/C35H34N4O4/c1-22-9-11-26(12-10-22)19-36-33(41)28-15-13-27(14-16-28)20-39-34(42)29-7-5-6-8-30(29)38(35(39)43)21-31(40)37-32-24(3)17-23(2)18-25(32)4/h5-18H,19-21H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyDBDRUJLEXAFIDH-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.01
Rot. Bonds8

About 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 15989612) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID15989612
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Name4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3=O)cc2)cc1
InChIInChI=1S/C35H34N4O4/c1-22-9-11-26(12-10-22)19-36-33(41)28-15-13-27(14-16-28)20-39-34(42)29-7-5-6-8-30(29)38(35(39)43)21-31(40)37-32-24(3)17-23(2)18-25(32)4/h5-18H,19-21H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyDBDRUJLEXAFIDH-UHFFFAOYSA-N
XLogP5.01
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 15989612) is 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3=O)cc2)cc1.
What is the InChIKey of 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is DBDRUJLEXAFIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-22-9-11-26(12-10-22)19-36-33(41)28-15-13-27(14-16-28)20-39-34(42)29-7-5-6-8-30(29)38(35(39)43)21-31(40)37-32-24(3)17-23(2)18-25(32)4/h5-18H,19-21H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 574.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 15989612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).