ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate

C29H28N4O6 — CID 22430059

IUPACethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C29H28N4O6/c1-2-39-28(37)21-12-14-22(15-13-21)31-26(35)19-32-24-11-7-6-10-23(24)27(36)33(29(32)38)18-25(34)30-17-16-20-8-4-3-5-9-20/h3-15H,2,16-19H2,1H3,(H,30,34)(H,31,35)
InChIKeyLCRZKZJQQOXOTJ-UHFFFAOYSA-N
MW528.57 g/mol
LogP2.34
Rot. Bonds10

About ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate (PubChem CID 22430059) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
PubChem CID22430059
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC Nameethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C29H28N4O6/c1-2-39-28(37)21-12-14-22(15-13-21)31-26(35)19-32-24-11-7-6-10-23(24)27(36)33(29(32)38)18-25(34)30-17-16-20-8-4-3-5-9-20/h3-15H,2,16-19H2,1H3,(H,30,34)(H,31,35)
InChIKeyLCRZKZJQQOXOTJ-UHFFFAOYSA-N
XLogP2.34
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 15989633
N-(3-chlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 22430065
4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 46247786
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 46247876
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-phenylpropyl)acetamide
CID 51046638
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 6619256
methyl 2-[[4-[[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]amino]benzoyl]amino]acetate
CID 46584638
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-methylbutyl)acetamide
CID 51046610
N-(4-butylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030767
N-(3-acetylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]acetamide
CID 6502365
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
N-(4-methoxyphenyl)-2-[3-[2-(3-methylphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 15995768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate (CID 22430059) is ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate?
The InChIKey is LCRZKZJQQOXOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-2-39-28(37)21-12-14-22(15-13-21)31-26(35)19-32-24-11-7-6-10-23(24)27(36)33(29(32)38)18-25(34)30-17-16-20-8-4-3-5-9-20/h3-15H,2,16-19H2,1H3,(H,30,34)(H,31,35).
What are the key properties of ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate has a molecular weight of 528.57 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 22430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).