2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine

C16H14BrN5S — CID 1415219

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2c(Br)c(CSc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyALBNESBXBIORDS-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.28
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine

2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 1415219) has the molecular formula C16H14BrN5S and a molecular weight of 388.29 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID1415219
Molecular FormulaC16H14BrN5S
Molecular Weight388.29 g/mol
Exact Mass387.02
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2c(Br)c(CSc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyALBNESBXBIORDS-UHFFFAOYSA-N
XLogP4.28
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 1415219) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine is Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4[nH]3)nc2n1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is ALBNESBXBIORDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 388.29 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 1415219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).