3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid

C22H20Cl2N4O5 — CID 138752923

IUPAC3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(N3CCCNC3=O)cc2)C(=O)N(Cc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C22H20Cl2N4O5/c23-17-4-1-3-13(18(17)24)11-28-19(29)16(20(30)31)12-27(22(28)33)15-7-5-14(6-8-15)26-10-2-9-25-21(26)32/h1,3-8,16H,2,9-12H2,(H,25,32)(H,30,31)
InChIKeyVUSMUSXBVQIEET-UHFFFAOYSA-N
MW491.33 g/mol
LogP3.58
Rot. Bonds5

About 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid

3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138752923) has the molecular formula C22H20Cl2N4O5 and a molecular weight of 491.33 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
PubChem CID138752923
Molecular FormulaC22H20Cl2N4O5
Molecular Weight491.33 g/mol
Exact Mass490.08
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(N3CCCNC3=O)cc2)C(=O)N(Cc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C22H20Cl2N4O5/c23-17-4-1-3-13(18(17)24)11-28-19(29)16(20(30)31)12-27(22(28)33)15-7-5-14(6-8-15)26-10-2-9-25-21(26)32/h1,3-8,16H,2,9-12H2,(H,25,32)(H,30,31)
InChIKeyVUSMUSXBVQIEET-UHFFFAOYSA-N
XLogP3.58
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752922
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069994
3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione
CID 174818071
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138753044
1-[(2,3-dichlorophenyl)methyl]azetidine-2-carboxylic acid
CID 154747262
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 110666665
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
1-(4-piperazin-1-ylphenyl)-1,3-diazinan-2-one
CID 82514207
1-[2-(hydroxymethyl)phenyl]-1,3-diazinan-2-one
CID 104549285
1-(4-aminophenyl)-1,3-diazinan-2-one;hydrochloride
CID 69400856
1-amino-3-[(2,3-dichlorophenyl)methyl]-1,3-diazinan-2-one
CID 107309589
1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one
CID 153379314

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138752923) is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is O=C(O)C1CN(c2ccc(N3CCCNC3=O)cc2)C(=O)N(Cc2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The InChIKey is VUSMUSXBVQIEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O5/c23-17-4-1-3-13(18(17)24)11-28-19(29)16(20(30)31)12-27(22(28)33)15-7-5-14(6-8-15)26-10-2-9-25-21(26)32/h1,3-8,16H,2,9-12H2,(H,25,32)(H,30,31).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 491.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).