ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

C22H18Cl2N4O5 — CID 118092015

IUPACethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)[nH]c(=O)n3C)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H18Cl2N4O5/c1-3-33-20(30)14-11-27(13-7-8-17-16(9-13)25-21(31)26(17)2)22(32)28(19(14)29)10-12-5-4-6-15(23)18(12)24/h4-9,11H,3,10H2,1-2H3,(H,25,31)
InChIKeyYFRHRJWSEGACML-UHFFFAOYSA-N
MW489.32 g/mol
LogP2.71
Rot. Bonds5

About ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 118092015) has the molecular formula C22H18Cl2N4O5 and a molecular weight of 489.32 g/mol. Its IUPAC name is ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID118092015
Molecular FormulaC22H18Cl2N4O5
Molecular Weight489.32 g/mol
Exact Mass488.07
IUPAC Nameethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)[nH]c(=O)n3C)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H18Cl2N4O5/c1-3-33-20(30)14-11-27(13-7-8-17-16(9-13)25-21(31)26(17)2)22(32)28(19(14)29)10-12-5-4-6-15(23)18(12)24/h4-9,11H,3,10H2,1-2H3,(H,25,31)
InChIKeyYFRHRJWSEGACML-UHFFFAOYSA-N
XLogP2.71
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate 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 ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (CID 118092015) is ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)[nH]c(=O)n3C)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is YFRHRJWSEGACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5/c1-3-33-20(30)14-11-27(13-7-8-17-16(9-13)25-21(31)26(17)2)22(32)28(19(14)29)10-12-5-4-6-15(23)18(12)24/h4-9,11H,3,10H2,1-2H3,(H,25,31).
What are the key properties of ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 489.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 118092015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).