4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde

C10H13BrN2O3 — CID 82045561

IUPAC4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCn1c(CBr)c(C=O)c(=O)n(CC)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-3-12-8(5-11)7(6-14)9(15)13(4-2)10(12)16/h6H,3-5H2,1-2H3
InChIKeyDTGLYCFPJYMFTM-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.76
Rot. Bonds4

About 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde

4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 82045561) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID82045561
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCn1c(CBr)c(C=O)c(=O)n(CC)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-3-12-8(5-11)7(6-14)9(15)13(4-2)10(12)16/h6H,3-5H2,1-2H3
InChIKeyDTGLYCFPJYMFTM-UHFFFAOYSA-N
XLogP0.76
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde 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 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde (CID 82045561) is 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde is CCn1c(CBr)c(C=O)c(=O)n(CC)c1=O.
What is the InChIKey of 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is DTGLYCFPJYMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-3-12-8(5-11)7(6-14)9(15)13(4-2)10(12)16/h6H,3-5H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 289.13 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 82045561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).