2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C12H10BrN5OS — CID 135415532

IUPAC2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1
InChIInChI=1S/C12H10BrN5OS/c1-7-5-9(19)17-12(15-7)20-6-8-10(13)18-4-2-3-14-11(18)16-8/h2-5H,6H2,1H3,(H,15,17,19)
InChIKeyPCAJUEPABCGDBG-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.18
Rot. Bonds3

About 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135415532) has the molecular formula C12H10BrN5OS and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135415532
Molecular FormulaC12H10BrN5OS
Molecular Weight352.22 g/mol
Exact Mass350.98
IUPAC Name2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1
InChIInChI=1S/C12H10BrN5OS/c1-7-5-9(19)17-12(15-7)20-6-8-10(13)18-4-2-3-14-11(18)16-8/h2-5H,6H2,1H3,(H,15,17,19)
InChIKeyPCAJUEPABCGDBG-UHFFFAOYSA-N
XLogP2.18
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135415532) is 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1.
What is the InChIKey of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PCAJUEPABCGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5OS/c1-7-5-9(19)17-12(15-7)20-6-8-10(13)18-4-2-3-14-11(18)16-8/h2-5H,6H2,1H3,(H,15,17,19).
What are the key properties of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 352.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135415532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).