2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole

C16H13BrN4OS — CID 3241783

IUPAC2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1
InChIInChI=1S/C16H13BrN4OS/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-23-16-20-11-5-3-4-6-13(11)22-16/h3-7H,8H2,1-2H3
InChIKeyUQDCURYGCLBBAC-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.54
Rot. Bonds3

About 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole

2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 3241783) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID3241783
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1
InChIInChI=1S/C16H13BrN4OS/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-23-16-20-11-5-3-4-6-13(11)22-16/h3-7H,8H2,1-2H3
InChIKeyUQDCURYGCLBBAC-UHFFFAOYSA-N
XLogP4.54
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole (CID 3241783) is 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole is Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1.
What is the InChIKey of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is UQDCURYGCLBBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-23-16-20-11-5-3-4-6-13(11)22-16/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 389.28 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 3241783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).