5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one

C7H7BrN6OS — CID 80613498

IUPAC5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESNNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C7H7BrN6OS/c8-4-1-10-3-14(6(4)15)2-5-12-13-7(11-9)16-5/h1,3H,2,9H2,(H,11,13)
InChIKeyABQFRFDRPUPSGV-UHFFFAOYSA-N
MW303.15 g/mol
LogP0.19
Rot. Bonds3

About 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one

5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (PubChem CID 80613498) has the molecular formula C7H7BrN6OS and a molecular weight of 303.15 g/mol. Its IUPAC name is 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
PubChem CID80613498
Molecular FormulaC7H7BrN6OS
Molecular Weight303.15 g/mol
Exact Mass301.96
IUPAC Name5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESNNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C7H7BrN6OS/c8-4-1-10-3-14(6(4)15)2-5-12-13-7(11-9)16-5/h1,3H,2,9H2,(H,11,13)
InChIKeyABQFRFDRPUPSGV-UHFFFAOYSA-N
XLogP0.19
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (CID 80613498) is 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is NNc1nnc(Cn2cncc(Br)c2=O)s1.
What is the InChIKey of 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The InChIKey is ABQFRFDRPUPSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN6OS/c8-4-1-10-3-14(6(4)15)2-5-12-13-7(11-9)16-5/h1,3H,2,9H2,(H,11,13).
What are the key properties of 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one has a molecular weight of 303.15 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 80613498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).