5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one

C9H11BrClN3O2 — CID 136972043

IUPAC5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC(CCl)C2)c1Br
InChIInChI=1S/C9H11BrClN3O2/c10-7-8(12-5-13-9(7)15)14-1-2-16-6(3-11)4-14/h5-6H,1-4H2,(H,12,13,15)
InChIKeyQLQWNYIFALYTFX-UHFFFAOYSA-N
MW308.56 g/mol
LogP0.98
Rot. Bonds2

About 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one

5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136972043) has the molecular formula C9H11BrClN3O2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one
PubChem CID136972043
Molecular FormulaC9H11BrClN3O2
Molecular Weight308.56 g/mol
Exact Mass306.97
IUPAC Name5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC(CCl)C2)c1Br
InChIInChI=1S/C9H11BrClN3O2/c10-7-8(12-5-13-9(7)15)14-1-2-16-6(3-11)4-14/h5-6H,1-4H2,(H,12,13,15)
InChIKeyQLQWNYIFALYTFX-UHFFFAOYSA-N
XLogP0.98
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one (CID 136972043) is 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCOC(CCl)C2)c1Br.
What is the InChIKey of 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is QLQWNYIFALYTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O2/c10-7-8(12-5-13-9(7)15)14-1-2-16-6(3-11)4-14/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one?
5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 308.56 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).