2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione

C14H16BrN3O2 — CID 79502190

IUPAC2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione
SMILESCCC(N)CC1=NC(=O)C(c2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C14H16BrN3O2/c1-2-10(16)7-11-17-13(19)12(14(20)18-11)8-4-3-5-9(15)6-8/h3-6,10,12H,2,7,16H2,1H3,(H,17,18,19,20)
InChIKeyUMUKFZAVJZPMMY-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.72
Rot. Bonds4

About 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione

2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79502190) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione
PubChem CID79502190
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione
SMILESCCC(N)CC1=NC(=O)C(c2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C14H16BrN3O2/c1-2-10(16)7-11-17-13(19)12(14(20)18-11)8-4-3-5-9(15)6-8/h3-6,10,12H,2,7,16H2,1H3,(H,17,18,19,20)
InChIKeyUMUKFZAVJZPMMY-UHFFFAOYSA-N
XLogP1.72
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-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 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione (CID 79502190) is 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione is CCC(N)CC1=NC(=O)C(c2cccc(Br)c2)C(=O)N1.
What is the InChIKey of 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is UMUKFZAVJZPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-10(16)7-11-17-13(19)12(14(20)18-11)8-4-3-5-9(15)6-8/h3-6,10,12H,2,7,16H2,1H3,(H,17,18,19,20).
What are the key properties of 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione?
2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 338.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79502190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).