3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C21H16Cl2N4O5 — CID 118091926

IUPAC3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(Cl)c4Cl)c3=O)ccc21
InChIInChI=1S/C21H16Cl2N4O5/c1-24-15-7-6-12(8-16(15)25(2)20(24)31)26-10-13(19(29)30)18(28)27(21(26)32)9-11-4-3-5-14(22)17(11)23/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyIVIOEZLOGOHCKX-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.24
Rot. Bonds4

About 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118091926) has the molecular formula C21H16Cl2N4O5 and a molecular weight of 475.29 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118091926
Molecular FormulaC21H16Cl2N4O5
Molecular Weight475.29 g/mol
Exact Mass474.05
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(Cl)c4Cl)c3=O)ccc21
InChIInChI=1S/C21H16Cl2N4O5/c1-24-15-7-6-12(8-16(15)25(2)20(24)31)26-10-13(19(29)30)18(28)27(21(26)32)9-11-4-3-5-14(22)17(11)23/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyIVIOEZLOGOHCKX-UHFFFAOYSA-N
XLogP2.24
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 118091926) is 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid is Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(Cl)c4Cl)c3=O)ccc21.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is IVIOEZLOGOHCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O5/c1-24-15-7-6-12(8-16(15)25(2)20(24)31)26-10-13(19(29)30)18(28)27(21(26)32)9-11-4-3-5-14(22)17(11)23/h3-8,10H,9H2,1-2H3,(H,29,30).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 475.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).