4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde

C10H13BrN2O3 — CID 10446864

IUPAC4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde
SMILESCC(C)n1c(CBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-6(2)13-8(4-11)7(5-14)9(15)12(3)10(13)16/h5-6H,4H2,1-3H3
InChIKeyLKIXMCIIYHRTJO-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.84
Rot. Bonds3

About 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde

4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde (PubChem CID 10446864) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde
PubChem CID10446864
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde
SMILESCC(C)n1c(CBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-6(2)13-8(4-11)7(5-14)9(15)12(3)10(13)16/h5-6H,4H2,1-3H3
InChIKeyLKIXMCIIYHRTJO-UHFFFAOYSA-N
XLogP0.84
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde (CID 10446864) is 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde is CC(C)n1c(CBr)c(C=O)c(=O)n(C)c1=O.
What is the InChIKey of 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde?
The InChIKey is LKIXMCIIYHRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-6(2)13-8(4-11)7(5-14)9(15)12(3)10(13)16/h5-6H,4H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde?
4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde has a molecular weight of 289.13 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10446864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).