[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C23H19BrClN5OS — CID 118127086

IUPAC[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1ccc2nc([C@@H]3CCCN3C(=O)c3cncnc3-c3ccc(Br)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C23H19BrClN5OS/c1-32-14-5-7-18-19(10-14)29-22(28-18)20-3-2-8-30(20)23(31)15-11-26-12-27-21(15)13-4-6-16(24)17(25)9-13/h4-7,9-12,20H,2-3,8H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyWSQQINOREKVQOT-FQEVSTJZSA-N
MW528.86 g/mol
LogP6.14
Rot. Bonds4

About [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127086) has the molecular formula C23H19BrClN5OS and a molecular weight of 528.86 g/mol. Its IUPAC name is [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118127086
Molecular FormulaC23H19BrClN5OS
Molecular Weight528.86 g/mol
Exact Mass527.02
IUPAC Name[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1ccc2nc([C@@H]3CCCN3C(=O)c3cncnc3-c3ccc(Br)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C23H19BrClN5OS/c1-32-14-5-7-18-19(10-14)29-22(28-18)20-3-2-8-30(20)23(31)15-11-26-12-27-21(15)13-4-6-16(24)17(25)9-13/h4-7,9-12,20H,2-3,8H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyWSQQINOREKVQOT-FQEVSTJZSA-N
XLogP6.14
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118127106
[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118128107
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 95896268
[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70780184
[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127093
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 46869079
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 29214805
1H-benzimidazol-2-yl-[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 119064094

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127086) is [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is CSc1ccc2nc([C@@H]3CCCN3C(=O)c3cncnc3-c3ccc(Br)c(Cl)c3)[nH]c2c1.
What is the InChIKey of [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WSQQINOREKVQOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19BrClN5OS/c1-32-14-5-7-18-19(10-14)29-22(28-18)20-3-2-8-30(20)23(31)15-11-26-12-27-21(15)13-4-6-16(24)17(25)9-13/h4-7,9-12,20H,2-3,8H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 528.86 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).