5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one

C9H8BrN3O2S — CID 106924229

IUPAC5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Br)oc1C
InChIInChI=1S/C9H8BrN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyGXXLBJDUQIQNHP-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.29
Rot. Bonds2

About 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one

5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 106924229) has the molecular formula C9H8BrN3O2S and a molecular weight of 302.15 g/mol. Its IUPAC name is 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID106924229
Molecular FormulaC9H8BrN3O2S
Molecular Weight302.15 g/mol
Exact Mass300.95
IUPAC Name5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Br)oc1C
InChIInChI=1S/C9H8BrN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyGXXLBJDUQIQNHP-UHFFFAOYSA-N
XLogP2.29
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (CID 106924229) is 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is Cc1nc(Sc2nc[nH]c(=O)c2Br)oc1C.
What is the InChIKey of 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is GXXLBJDUQIQNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14).
What are the key properties of 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 302.15 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 106924229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).