5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one

C7H9BrClN3O — CID 136971784

IUPAC5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrClN3O/c1-12(3-2-9)6-5(8)7(13)11-4-10-6/h4H,2-3H2,1H3,(H,10,11,13)
InChIKeyIBQGAQXYDSMCJW-UHFFFAOYSA-N
MW266.53 g/mol
LogP1.21
Rot. Bonds3

About 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971784) has the molecular formula C7H9BrClN3O and a molecular weight of 266.53 g/mol. Its IUPAC name is 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID136971784
Molecular FormulaC7H9BrClN3O
Molecular Weight266.53 g/mol
Exact Mass264.96
IUPAC Name5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrClN3O/c1-12(3-2-9)6-5(8)7(13)11-4-10-6/h4H,2-3H2,1H3,(H,10,11,13)
InChIKeyIBQGAQXYDSMCJW-UHFFFAOYSA-N
XLogP1.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.53
LogP ≤ 51.21
H-Bond Donors ≤ 51
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 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one (CID 136971784) is 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one is CN(CCCl)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IBQGAQXYDSMCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClN3O/c1-12(3-2-9)6-5(8)7(13)11-4-10-6/h4H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 266.53 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).