2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole

C12H9BrN4OS — CID 106999419

IUPAC2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole
SMILESCOc1nc(Sc2nc3ccccc3[nH]2)ncc1Br
InChIInChI=1S/C12H9BrN4OS/c1-18-10-7(13)6-14-11(17-10)19-12-15-8-4-2-3-5-9(8)16-12/h2-6H,1H3,(H,15,16)
InChIKeyCDDVXZFAACTYRR-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.28
Rot. Bonds3

About 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole

2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole (PubChem CID 106999419) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole
PubChem CID106999419
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole
SMILESCOc1nc(Sc2nc3ccccc3[nH]2)ncc1Br
InChIInChI=1S/C12H9BrN4OS/c1-18-10-7(13)6-14-11(17-10)19-12-15-8-4-2-3-5-9(8)16-12/h2-6H,1H3,(H,15,16)
InChIKeyCDDVXZFAACTYRR-UHFFFAOYSA-N
XLogP3.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-5-bromopyrimidin-2-amine
CID 80882654
2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
CID 113388621
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
[4-(1H-benzimidazol-2-ylsulfanyl)-6-ethoxy-1,3,5-triazin-2-yl]hydrazine
CID 80920292
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
CID 63370348
6-(1H-benzimidazol-2-ylsulfanyl)pyrazin-2-amine
CID 80647029
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
CID 114790995
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline
CID 22693189
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
4-(1H-benzimidazol-2-ylsulfanyl)-5-fluoropyrimidin-2-amine
CID 80882219

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole?
The IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole (CID 106999419) is 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole is COc1nc(Sc2nc3ccccc3[nH]2)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole?
The InChIKey is CDDVXZFAACTYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c1-18-10-7(13)6-14-11(17-10)19-12-15-8-4-2-3-5-9(8)16-12/h2-6H,1H3,(H,15,16).
What are the key properties of 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole?
2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole has a molecular weight of 337.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole is sourced from PubChem (CID 106999419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).