[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C26H27N5O2 — CID 118128107

IUPAC[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3CCCN3C(=O)c3cnc(C)nc3-c3ccc(C)c(C)c3)[nH]c2c1
InChIInChI=1S/C26H27N5O2/c1-15-7-8-18(12-16(15)2)24-20(14-27-17(3)28-24)26(32)31-11-5-6-23(31)25-29-21-10-9-19(33-4)13-22(21)30-25/h7-10,12-14,23H,5-6,11H2,1-4H3,(H,29,30)/t23-/m0/s1
InChIKeyYWRJJLQJSAZOLG-QHCPKHFHSA-N
MW441.54 g/mol
LogP4.93
Rot. Bonds4

About [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118128107) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118128107
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3CCCN3C(=O)c3cnc(C)nc3-c3ccc(C)c(C)c3)[nH]c2c1
InChIInChI=1S/C26H27N5O2/c1-15-7-8-18(12-16(15)2)24-20(14-27-17(3)28-24)26(32)31-11-5-6-23(31)25-29-21-10-9-19(33-4)13-22(21)30-25/h7-10,12-14,23H,5-6,11H2,1-4H3,(H,29,30)/t23-/m0/s1
InChIKeyYWRJJLQJSAZOLG-QHCPKHFHSA-N
XLogP4.93
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127093
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
CID 118128109
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175069852
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127086
5-acetyl-6-methyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 56881866
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67313211
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118128107) is [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is COc1ccc2nc([C@@H]3CCCN3C(=O)c3cnc(C)nc3-c3ccc(C)c(C)c3)[nH]c2c1.
What is the InChIKey of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YWRJJLQJSAZOLG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-15-7-8-18(12-16(15)2)24-20(14-27-17(3)28-24)26(32)31-11-5-6-23(31)25-29-21-10-9-19(33-4)13-22(21)30-25/h7-10,12-14,23H,5-6,11H2,1-4H3,(H,29,30)/t23-/m0/s1.
What are the key properties of [4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 441.54 g/mol, XLogP of 4.93, 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]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).