5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one

C10H5BrClN5OS — CID 136990167

IUPAC5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2c(Cl)ccc3nsnc23)c1Br
InChIInChI=1S/C10H5BrClN5OS/c11-6-9(13-3-14-10(6)18)15-7-4(12)1-2-5-8(7)17-19-16-5/h1-3H,(H2,13,14,15,18)
InChIKeyFIVGASXXVOKAIM-UHFFFAOYSA-N
MW358.61 g/mol
LogP2.93
Rot. Bonds2

About 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136990167) has the molecular formula C10H5BrClN5OS and a molecular weight of 358.61 g/mol. Its IUPAC name is 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136990167
Molecular FormulaC10H5BrClN5OS
Molecular Weight358.61 g/mol
Exact Mass356.91
IUPAC Name5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2c(Cl)ccc3nsnc23)c1Br
InChIInChI=1S/C10H5BrClN5OS/c11-6-9(13-3-14-10(6)18)15-7-4(12)1-2-5-8(7)17-19-16-5/h1-3H,(H2,13,14,15,18)
InChIKeyFIVGASXXVOKAIM-UHFFFAOYSA-N
XLogP2.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one (CID 136990167) is 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2c(Cl)ccc3nsnc23)c1Br.
What is the InChIKey of 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is FIVGASXXVOKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClN5OS/c11-6-9(13-3-14-10(6)18)15-7-4(12)1-2-5-8(7)17-19-16-5/h1-3H,(H2,13,14,15,18).
What are the key properties of 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 358.61 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136990167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).