[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C26H27N5OS — CID 118127093

IUPAC[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc2[nH]c(C3CCCN3C(=O)c3cnc(C)nc3-c3ccc(C)c(C)c3)nc12
InChIInChI=1S/C26H27N5OS/c1-15-10-11-18(13-16(15)2)23-19(14-27-17(3)28-23)26(32)31-12-6-8-21(31)25-29-20-7-5-9-22(33-4)24(20)30-25/h5,7,9-11,13-14,21H,6,8,12H2,1-4H3,(H,29,30)
InChIKeyKZGNSIZLRYQTAO-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.64
Rot. Bonds4

About [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127093) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118127093
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc2[nH]c(C3CCCN3C(=O)c3cnc(C)nc3-c3ccc(C)c(C)c3)nc12
InChIInChI=1S/C26H27N5OS/c1-15-10-11-18(13-16(15)2)23-19(14-27-17(3)28-23)26(32)31-12-6-8-21(31)25-29-20-7-5-9-22(33-4)24(20)30-25/h5,7,9-11,13-14,21H,6,8,12H2,1-4H3,(H,29,30)
InChIKeyKZGNSIZLRYQTAO-UHFFFAOYSA-N
XLogP5.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118128107
[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127239
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127822
[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 72694787
5-chloro-3-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95189791
[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127086
[2-(4-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118128251
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 51270047
1-cyclopropyl-4-methyl-3-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 175645173
5-methyl-2-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146043049
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 118126987
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 95896268

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127093) is [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is CSc1cccc2[nH]c(C3CCCN3C(=O)c3cnc(C)nc3-c3ccc(C)c(C)c3)nc12.
What is the InChIKey of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KZGNSIZLRYQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-15-10-11-18(13-16(15)2)23-19(14-27-17(3)28-23)26(32)31-12-6-8-21(31)25-29-20-7-5-9-22(33-4)24(20)30-25/h5,7,9-11,13-14,21H,6,8,12H2,1-4H3,(H,29,30).
What are the key properties of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 457.60 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).