5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one

C12H7BrN4OS — CID 114791119

IUPAC5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ncnc3ccccc23)c1Br
InChIInChI=1S/C12H7BrN4OS/c13-9-10(18)15-6-17-12(9)19-11-7-3-1-2-4-8(7)14-5-16-11/h1-6H,(H,15,17,18)
InChIKeyOMUPMGDEBXRCPT-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.63
Rot. Bonds2

About 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114791119) has the molecular formula C12H7BrN4OS and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID114791119
Molecular FormulaC12H7BrN4OS
Molecular Weight335.19 g/mol
Exact Mass333.95
IUPAC Name5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ncnc3ccccc23)c1Br
InChIInChI=1S/C12H7BrN4OS/c13-9-10(18)15-6-17-12(9)19-11-7-3-1-2-4-8(7)14-5-16-11/h1-6H,(H,15,17,18)
InChIKeyOMUPMGDEBXRCPT-UHFFFAOYSA-N
XLogP2.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one (CID 114791119) is 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2ncnc3ccccc23)c1Br.
What is the InChIKey of 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OMUPMGDEBXRCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4OS/c13-9-10(18)15-6-17-12(9)19-11-7-3-1-2-4-8(7)14-5-16-11/h1-6H,(H,15,17,18).
What are the key properties of 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 335.19 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).