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

C21H18Cl2N4O5 — CID 138752922

IUPAC3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(N3CCNC3=O)cc2)C(=O)N(Cc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C21H18Cl2N4O5/c22-16-3-1-2-12(17(16)23)10-27-18(28)15(19(29)30)11-26(21(27)32)14-6-4-13(5-7-14)25-9-8-24-20(25)31/h1-7,15H,8-11H2,(H,24,31)(H,29,30)
InChIKeyLBBYMCMPSODYAL-UHFFFAOYSA-N
MW477.30 g/mol
LogP3.19
Rot. Bonds5

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

3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138752922) has the molecular formula C21H18Cl2N4O5 and a molecular weight of 477.30 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
PubChem CID138752922
Molecular FormulaC21H18Cl2N4O5
Molecular Weight477.30 g/mol
Exact Mass476.07
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(N3CCNC3=O)cc2)C(=O)N(Cc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C21H18Cl2N4O5/c22-16-3-1-2-12(17(16)23)10-27-18(28)15(19(29)30)11-26(21(27)32)14-6-4-13(5-7-14)25-9-8-24-20(25)31/h1-7,15H,8-11H2,(H,24,31)(H,29,30)
InChIKeyLBBYMCMPSODYAL-UHFFFAOYSA-N
XLogP3.19
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 53.19
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-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752923
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
1-[(2,3-dichlorophenyl)methyl]azetidine-2-carboxylic acid
CID 154747262
[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118063539
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
1-(4-pyrrolidin-1-ylphenyl)imidazolidin-2-one
CID 113296281
2-chloro-6-fluoro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 51300305
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709307
2-(2-chlorophenyl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 51300234
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]imidazolidin-2-one;hydrochloride
CID 120744003
2-(3,4-dichlorophenyl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55489364

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138752922) is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is O=C(O)C1CN(c2ccc(N3CCNC3=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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The InChIKey is LBBYMCMPSODYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O5/c22-16-3-1-2-12(17(16)23)10-27-18(28)15(19(29)30)11-26(21(27)32)14-6-4-13(5-7-14)25-9-8-24-20(25)31/h1-7,15H,8-11H2,(H,24,31)(H,29,30).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 477.30 g/mol, XLogP of 3.19, 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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).