5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one

C10H12BrN3O3 — CID 139793167

IUPAC5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one
SMILESCOc1ncnc2c1N(CCCBr)C(=O)CO2
InChIInChI=1S/C10H12BrN3O3/c1-16-9-8-10(13-6-12-9)17-5-7(15)14(8)4-2-3-11/h6H,2-5H2,1H3
InChIKeyGZGGDQCAYTVMOA-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.00
Rot. Bonds4

About 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one

5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one (PubChem CID 139793167) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one.

Molecular Properties

Compound Name5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one
PubChem CID139793167
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one
SMILESCOc1ncnc2c1N(CCCBr)C(=O)CO2
InChIInChI=1S/C10H12BrN3O3/c1-16-9-8-10(13-6-12-9)17-5-7(15)14(8)4-2-3-11/h6H,2-5H2,1H3
InChIKeyGZGGDQCAYTVMOA-UHFFFAOYSA-N
XLogP1.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-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

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one?
The IUPAC name of 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one (CID 139793167) is 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one.
What is the SMILES notation for 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one?
The canonical SMILES for 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one is COc1ncnc2c1N(CCCBr)C(=O)CO2.
What is the InChIKey of 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one?
The InChIKey is GZGGDQCAYTVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-16-9-8-10(13-6-12-9)17-5-7(15)14(8)4-2-3-11/h6H,2-5H2,1H3.
What are the key properties of 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one?
5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one has a molecular weight of 302.13 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropyl)-4-methoxypyrimido[4,5-b][1,4]oxazin-6-one is sourced from PubChem (CID 139793167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).