[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C25H24BrN5O — CID 118127525

IUPAC[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cc(Br)cc3[nH]2)c1
InChIInChI=1S/C25H24BrN5O/c1-15-6-7-18(22-27-9-5-10-28-22)19(12-15)23(32)31-11-4-8-25(31,3)24-29-20-14-17(26)13-16(2)21(20)30-24/h5-7,9-10,12-14H,4,8,11H2,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeyCXFXCNXDHHKIKS-VWLOTQADSA-N
MW490.41 g/mol
LogP5.55
Rot. Bonds3

About [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118127525) has the molecular formula C25H24BrN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118127525
Molecular FormulaC25H24BrN5O
Molecular Weight490.41 g/mol
Exact Mass489.12
IUPAC Name[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cc(Br)cc3[nH]2)c1
InChIInChI=1S/C25H24BrN5O/c1-15-6-7-18(22-27-9-5-10-28-22)19(12-15)23(32)31-11-4-8-25(31,3)24-29-20-14-17(26)13-16(2)21(20)30-24/h5-7,9-10,12-14H,4,8,11H2,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeyCXFXCNXDHHKIKS-VWLOTQADSA-N
XLogP5.55
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118127525) is [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cc(Br)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is CXFXCNXDHHKIKS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24BrN5O/c1-15-6-7-18(22-27-9-5-10-28-22)19(12-15)23(32)31-11-4-8-25(31,3)24-29-20-14-17(26)13-16(2)21(20)30-24/h5-7,9-10,12-14H,4,8,11H2,1-3H3,(H,29,30)/t25-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 490.41 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118127525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).