3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one

C7H6BrN5OS — CID 80608563

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one
SMILESNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C7H6BrN5OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2,(H2,9,12)
InChIKeyQBGRWPIQWHJKRK-UHFFFAOYSA-N
MW288.13 g/mol
LogP0.49
Rot. Bonds2

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one (PubChem CID 80608563) has the molecular formula C7H6BrN5OS and a molecular weight of 288.13 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one
PubChem CID80608563
Molecular FormulaC7H6BrN5OS
Molecular Weight288.13 g/mol
Exact Mass286.95
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one
SMILESNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C7H6BrN5OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2,(H2,9,12)
InChIKeyQBGRWPIQWHJKRK-UHFFFAOYSA-N
XLogP0.49
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one (CID 80608563) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one is Nc1nnc(Cn2cncc(Br)c2=O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one?
The InChIKey is QBGRWPIQWHJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2,(H2,9,12).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one has a molecular weight of 288.13 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one is sourced from PubChem (CID 80608563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).