1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione

C11H10BrN3O2 — CID 114048549

IUPAC1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione
SMILESNc1cccc(Cn2ccc(=O)[nH]c2=O)c1Br
InChIInChI=1S/C11H10BrN3O2/c12-10-7(2-1-3-8(10)13)6-15-5-4-9(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)
InChIKeyNCTZUZLXLMGFSH-UHFFFAOYSA-N
MW296.12 g/mol
LogP0.93
Rot. Bonds2

About 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione

1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 114048549) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione
PubChem CID114048549
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione
SMILESNc1cccc(Cn2ccc(=O)[nH]c2=O)c1Br
InChIInChI=1S/C11H10BrN3O2/c12-10-7(2-1-3-8(10)13)6-15-5-4-9(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)
InChIKeyNCTZUZLXLMGFSH-UHFFFAOYSA-N
XLogP0.93
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione (CID 114048549) is 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione is Nc1cccc(Cn2ccc(=O)[nH]c2=O)c1Br.
What is the InChIKey of 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is NCTZUZLXLMGFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-10-7(2-1-3-8(10)13)6-15-5-4-9(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17).
What are the key properties of 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione?
1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 296.12 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 114048549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).