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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Related Compounds

2-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-5,7-dimethyl-imidazo[1,2-a]pyrimidine
CID 915816
5,7-Dimethyl-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 3509877
3-Bromo-2-(4,6-dimethyl-pyrimidin-2-ylsulfanylmethyl)-5,7-dimethyl-imidazo[1,2-a]pyrimidine
CID 1548111
2-[(5,7-Dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 2998062
5,7-Dimethyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 2999197
5,7-Dimethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 4304138
2-(((4,6-Dimethylpyrimidin-2-yl)thio)methyl)imidazo[1,2-a]pyrimidine
CID 694266
2-(((4-Methylpyrimidin-2-yl)thio)methyl)imidazo[1,2-a]pyrimidine
CID 700171
3-Bromo-2-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)imidazo[1,2-a]pyridine
CID 747963
2-(Cyclopentylsulfanylmethyl)-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 3700898
3-Bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 4163768
2-[[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 20787279

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).