[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone

C27H29N5O3 — CID 118127942

IUPAC[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3cnc(C)nc3-c3cccc(C)c3)[nH]c2cc1OC
InChIInChI=1S/C27H29N5O3/c1-16-8-6-9-18(12-16)24-19(15-28-17(2)29-24)25(33)32-11-7-10-27(32,3)26-30-20-13-22(34-4)23(35-5)14-21(20)31-26/h6,8-9,12-15H,7,10-11H2,1-5H3,(H,30,31)/t27-/m0/s1
InChIKeyBESGUDGRVCITQP-MHZLTWQESA-N
MW471.56 g/mol
LogP4.81
Rot. Bonds5

About [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone

[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone (PubChem CID 118127942) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone
PubChem CID118127942
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3cnc(C)nc3-c3cccc(C)c3)[nH]c2cc1OC
InChIInChI=1S/C27H29N5O3/c1-16-8-6-9-18(12-16)24-19(15-28-17(2)29-24)25(33)32-11-7-10-27(32,3)26-30-20-13-22(34-4)23(35-5)14-21(20)31-26/h6,8-9,12-15H,7,10-11H2,1-5H3,(H,30,31)/t27-/m0/s1
InChIKeyBESGUDGRVCITQP-MHZLTWQESA-N
XLogP4.81
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127299
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 72695394
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 72694685
[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
CID 118127229
[2-(3-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 72695202
[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127033
[2-(2-fluorophenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127585
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
CID 118127521
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
CID 118127044
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127043
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
CID 118127099

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone (CID 118127942) is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone is COc1cc2nc([C@]3(C)CCCN3C(=O)c3cnc(C)nc3-c3cccc(C)c3)[nH]c2cc1OC.
What is the InChIKey of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone?
The InChIKey is BESGUDGRVCITQP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N5O3/c1-16-8-6-9-18(12-16)24-19(15-28-17(2)29-24)25(33)32-11-7-10-27(32,3)26-30-20-13-22(34-4)23(35-5)14-21(20)31-26/h6,8-9,12-15H,7,10-11H2,1-5H3,(H,30,31)/t27-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone?
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone has a molecular weight of 471.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 118127942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).