4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one

C6H4BrIN6O — CID 136827942

IUPAC4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESNc1nc(Br)n(-c2nc[nH]c(=O)c2I)n1
InChIInChI=1S/C6H4BrIN6O/c7-5-12-6(9)13-14(5)3-2(8)4(15)11-1-10-3/h1H,(H2,9,13)(H,10,11,15)
InChIKeyIFQMAASEHSLALA-UHFFFAOYSA-N
MW382.95 g/mol
LogP0.30
Rot. Bonds1

About 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136827942) has the molecular formula C6H4BrIN6O and a molecular weight of 382.95 g/mol. Its IUPAC name is 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136827942
Molecular FormulaC6H4BrIN6O
Molecular Weight382.95 g/mol
Exact Mass381.87
IUPAC Name4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESNc1nc(Br)n(-c2nc[nH]c(=O)c2I)n1
InChIInChI=1S/C6H4BrIN6O/c7-5-12-6(9)13-14(5)3-2(8)4(15)11-1-10-3/h1H,(H2,9,13)(H,10,11,15)
InChIKeyIFQMAASEHSLALA-UHFFFAOYSA-N
XLogP0.30
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.95
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one
CID 136827945
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136994013
4-[2-(3-aminophenyl)imidazol-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136979919
4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136979391
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087
4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136979709
4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one
CID 136984765
4-(3-hydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957758
4-(3-amino-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136978258

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136827942) is 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one is Nc1nc(Br)n(-c2nc[nH]c(=O)c2I)n1.
What is the InChIKey of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IFQMAASEHSLALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrIN6O/c7-5-12-6(9)13-14(5)3-2(8)4(15)11-1-10-3/h1H,(H2,9,13)(H,10,11,15).
What are the key properties of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 382.95 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136827942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).