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

C12H17BrN2O3 — CID 10313722

IUPAC4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
SMILESCCCC(C)n1c(CBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-4-5-8(2)15-10(6-13)9(7-16)11(17)14(3)12(15)18/h7-8H,4-6H2,1-3H3
InChIKeyKJFLCKDPVIAPAY-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.62
Rot. Bonds5

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

4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde (PubChem CID 10313722) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
PubChem CID10313722
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
SMILESCCCC(C)n1c(CBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-4-5-8(2)15-10(6-13)9(7-16)11(17)14(3)12(15)18/h7-8H,4-6H2,1-3H3
InChIKeyKJFLCKDPVIAPAY-UHFFFAOYSA-N
XLogP1.62
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.62
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-pentan-2-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde (CID 10313722) is 4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde is CCCC(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-pentan-2-ylpyrimidine-5-carbaldehyde?
The InChIKey is KJFLCKDPVIAPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-5-8(2)15-10(6-13)9(7-16)11(17)14(3)12(15)18/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde?
4-(bromomethyl)-1-methyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde has a molecular weight of 317.18 g/mol, XLogP of 1.62, 5 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-pentan-2-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10313722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).