5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione

C12H17Br2N3O3 — CID 15152666

IUPAC5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione
SMILESCn1c(=O)c(Br)c(CN2CCOCC2)n(CCBr)c1=O
InChIInChI=1S/C12H17Br2N3O3/c1-15-11(18)10(14)9(17(3-2-13)12(15)19)8-16-4-6-20-7-5-16/h2-8H2,1H3
InChIKeyVWJVEXYAMNCURW-UHFFFAOYSA-N
MW411.09 g/mol
LogP0.54
Rot. Bonds4

About 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione

5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione (PubChem CID 15152666) has the molecular formula C12H17Br2N3O3 and a molecular weight of 411.09 g/mol. Its IUPAC name is 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione
PubChem CID15152666
Molecular FormulaC12H17Br2N3O3
Molecular Weight411.09 g/mol
Exact Mass408.96
IUPAC Name5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione
SMILESCn1c(=O)c(Br)c(CN2CCOCC2)n(CCBr)c1=O
InChIInChI=1S/C12H17Br2N3O3/c1-15-11(18)10(14)9(17(3-2-13)12(15)19)8-16-4-6-20-7-5-16/h2-8H2,1H3
InChIKeyVWJVEXYAMNCURW-UHFFFAOYSA-N
XLogP0.54
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione (CID 15152666) is 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione is Cn1c(=O)c(Br)c(CN2CCOCC2)n(CCBr)c1=O.
What is the InChIKey of 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is VWJVEXYAMNCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N3O3/c1-15-11(18)10(14)9(17(3-2-13)12(15)19)8-16-4-6-20-7-5-16/h2-8H2,1H3.
What are the key properties of 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione?
5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 411.09 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-bromoethyl)-3-methyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15152666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).