3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C13H12BrN5S — CID 3731510

IUPAC3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1cc(C)nc(SCc2nc3ncccn3c2Br)n1
InChIInChI=1S/C13H12BrN5S/c1-8-6-9(2)17-13(16-8)20-7-10-11(14)19-5-3-4-15-12(19)18-10/h3-6H,7H2,1-2H3
InChIKeyCOLCOIHFMMFGAP-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.19
Rot. Bonds3

About 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 3731510) has the molecular formula C13H12BrN5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID3731510
Molecular FormulaC13H12BrN5S
Molecular Weight350.25 g/mol
Exact Mass349.00
IUPAC Name3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1cc(C)nc(SCc2nc3ncccn3c2Br)n1
InChIInChI=1S/C13H12BrN5S/c1-8-6-9(2)17-13(16-8)20-7-10-11(14)19-5-3-4-15-12(19)18-10/h3-6H,7H2,1-2H3
InChIKeyCOLCOIHFMMFGAP-UHFFFAOYSA-N
XLogP3.19
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 3731510) is 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is Cc1cc(C)nc(SCc2nc3ncccn3c2Br)n1.
What is the InChIKey of 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is COLCOIHFMMFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5S/c1-8-6-9(2)17-13(16-8)20-7-10-11(14)19-5-3-4-15-12(19)18-10/h3-6H,7H2,1-2H3.
What are the key properties of 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 350.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 3731510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).