2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one

C7H10BrN3O — CID 135442066

IUPAC2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCBr
InChIInChI=1S/C7H10BrN3O/c1-4-5(2-3-8)6(12)11-7(9)10-4/h2-3H2,1H3,(H3,9,10,11,12)
InChIKeyUBRVUFNJVNUYMC-UHFFFAOYSA-N
MW232.08 g/mol
LogP0.60
Rot. Bonds2

About 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one

2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135442066) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135442066
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCBr
InChIInChI=1S/C7H10BrN3O/c1-4-5(2-3-8)6(12)11-7(9)10-4/h2-3H2,1H3,(H3,9,10,11,12)
InChIKeyUBRVUFNJVNUYMC-UHFFFAOYSA-N
XLogP0.60
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one (CID 135442066) is 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(N)[nH]c(=O)c1CCBr.
What is the InChIKey of 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is UBRVUFNJVNUYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O/c1-4-5(2-3-8)6(12)11-7(9)10-4/h2-3H2,1H3,(H3,9,10,11,12).
What are the key properties of 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one?
2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 232.08 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-bromoethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135442066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).