3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine

C13H14BrN3S — CID 136995395

IUPAC3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
SMILESCSc1ccc(-c2nc3n(c2Br)CCCN3)cc1
InChIInChI=1S/C13H14BrN3S/c1-18-10-5-3-9(4-6-10)11-12(14)17-8-2-7-15-13(17)16-11/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyVHFRBLXZGAUILO-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.85
Rot. Bonds2

About 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine

3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine (PubChem CID 136995395) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
PubChem CID136995395
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
SMILESCSc1ccc(-c2nc3n(c2Br)CCCN3)cc1
InChIInChI=1S/C13H14BrN3S/c1-18-10-5-3-9(4-6-10)11-12(14)17-8-2-7-15-13(17)16-11/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyVHFRBLXZGAUILO-UHFFFAOYSA-N
XLogP3.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine?
The IUPAC name of 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine (CID 136995395) is 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine is CSc1ccc(-c2nc3n(c2Br)CCCN3)cc1.
What is the InChIKey of 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine?
The InChIKey is VHFRBLXZGAUILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-18-10-5-3-9(4-6-10)11-12(14)17-8-2-7-15-13(17)16-11/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine?
3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine has a molecular weight of 324.25 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 136995395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).