4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one

C11H7BrN4OS — CID 114790995

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2nc3ccccc3[nH]2)c1Br
InChIInChI=1S/C11H7BrN4OS/c12-8-9(17)13-5-14-10(8)18-11-15-6-3-1-2-4-7(6)16-11/h1-5H,(H,15,16)(H,13,14,17)
InChIKeySZTQVTDVNRPSLW-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.56
Rot. Bonds2

About 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one

4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 114790995) has the molecular formula C11H7BrN4OS and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
PubChem CID114790995
Molecular FormulaC11H7BrN4OS
Molecular Weight323.18 g/mol
Exact Mass321.95
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2nc3ccccc3[nH]2)c1Br
InChIInChI=1S/C11H7BrN4OS/c12-8-9(17)13-5-14-10(8)18-11-15-6-3-1-2-4-7(6)16-11/h1-5H,(H,15,16)(H,13,14,17)
InChIKeySZTQVTDVNRPSLW-UHFFFAOYSA-N
XLogP2.56
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
CID 114791119
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromopyrimidin-2-amine
CID 80882654
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790983
5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 114791285
2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 102752249
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
4-(1H-benzimidazol-2-ylsulfanyl)-5-fluoropyrimidin-2-amine
CID 80882219
5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 102066972
5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791075
5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114791134
2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
CID 113388621
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one (CID 114790995) is 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2nc3ccccc3[nH]2)c1Br.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is SZTQVTDVNRPSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4OS/c12-8-9(17)13-5-14-10(8)18-11-15-6-3-1-2-4-7(6)16-11/h1-5H,(H,15,16)(H,13,14,17).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one?
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 323.18 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114790995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).