4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde

C12H17BrN2O3 — CID 10064388

IUPAC4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCC(C)Cn1c(CCBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-8(2)6-15-10(4-5-13)9(7-16)11(17)14(3)12(15)18/h7-8H,4-6H2,1-3H3
InChIKeyRWXQMNRNYFRREG-UHFFFAOYSA-N
MW317.18 g/mol
LogP0.95
Rot. Bonds5

About 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde

4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 10064388) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID10064388
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCC(C)Cn1c(CCBr)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-8(2)6-15-10(4-5-13)9(7-16)11(17)14(3)12(15)18/h7-8H,4-6H2,1-3H3
InChIKeyRWXQMNRNYFRREG-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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

4-(bromomethyl)-1-methyl-2,6-dioxo-3-propan-2-ylpyrimidine-5-carbaldehyde
CID 10446864
5,6-diamino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4110339
4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
CID 82070697
3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde
CID 18366573
4-(bromomethyl)-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 82045561
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
3-methyl-1-(2-methylpropyl)-6,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,5-trione
CID 4982800
1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
CID 82464966
6-amino-3-methyl-5-(4-methylpentan-2-ylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 60919996
6-amino-5-(2-bromoprop-2-enylamino)-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 115594966

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde (CID 10064388) is 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde is CC(C)Cn1c(CCBr)c(C=O)c(=O)n(C)c1=O.
What is the InChIKey of 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is RWXQMNRNYFRREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8(2)6-15-10(4-5-13)9(7-16)11(17)14(3)12(15)18/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 317.18 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 10064388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).