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

C9H11BrN2O3 — CID 10016213

IUPAC6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCCn1c(CBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C9H11BrN2O3/c1-3-12-7(4-10)6(5-13)8(14)11(2)9(12)15/h5H,3-4H2,1-2H3
InChIKeyGEXVPIGNRYZYSE-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.27
Rot. Bonds3

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

6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 10016213) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID10016213
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCCn1c(CBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C9H11BrN2O3/c1-3-12-7(4-10)6(5-13)8(14)11(2)9(12)15/h5H,3-4H2,1-2H3
InChIKeyGEXVPIGNRYZYSE-UHFFFAOYSA-N
XLogP0.27
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.27
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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Related Compounds

1,3,6-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CID 777442
3,6-Dimethyl-5-formyl-1-(1-methylethyl)pyrimidine-2,4-dione
CID 10081841
4-(Bromomethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 12423863
3-(3-Bromopropyl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 57927494
4-(Bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 82045561
1-Butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
CID 10013867
4-Ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
CID 10014431
4-(2-Bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
CID 10064388
1,4-Dimethyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
CID 10105026
1,4-Dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
CID 10105612
1-Ethyl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
CID 10241771
4-(Bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
CID 10313722

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde (CID 10016213) is 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde is CCn1c(CBr)c(C=O)c(=O)n(C)c1=O.
What is the InChIKey of 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is GEXVPIGNRYZYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-3-12-7(4-10)6(5-13)8(14)11(2)9(12)15/h5H,3-4H2,1-2H3.
What are the key properties of 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde?
6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 275.10 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 10016213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).