3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

C22H18ClN5O2 — CID 25347872

IUPAC3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1=O
InChIInChI=1S/C22H18ClN5O2/c1-2-26-13-16(11-24)21(29)28(22(26)30)14-20-25-18-10-17(23)8-9-19(18)27(20)12-15-6-4-3-5-7-15/h3-10,13H,2,12,14H2,1H3
InChIKeySLUYLOSQWQXYPE-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.00
Rot. Bonds5

About 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 25347872) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID25347872
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1=O
InChIInChI=1S/C22H18ClN5O2/c1-2-26-13-16(11-24)21(29)28(22(26)30)14-20-25-18-10-17(23)8-9-19(18)27(20)12-15-6-4-3-5-7-15/h3-10,13H,2,12,14H2,1H3
InChIKeySLUYLOSQWQXYPE-UHFFFAOYSA-N
XLogP3.00
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 25348164
1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 38846521
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 38876554
3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile
CID 55628284
1-benzyl-6-chloro-3-(2,2,2-trifluoroethyl)quinoxalin-2-one
CID 134851273
1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 24675307
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499766
N-(5-chloro-2-methoxyphenyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 33399213
1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24604351
1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 75448514

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 25347872) is 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1=O.
What is the InChIKey of 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SLUYLOSQWQXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-2-26-13-16(11-24)21(29)28(22(26)30)14-20-25-18-10-17(23)8-9-19(18)27(20)12-15-6-4-3-5-7-15/h3-10,13H,2,12,14H2,1H3.
What are the key properties of 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 419.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 25347872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).