4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one

C9H11BrClN3O2 — CID 136972039

IUPAC4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC(CBr)C2)c1Cl
InChIInChI=1S/C9H11BrClN3O2/c10-3-6-4-14(1-2-16-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyBRTGROBHUGBIJH-UHFFFAOYSA-N
MW308.56 g/mol
LogP1.02
Rot. Bonds2

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

4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972039) has the molecular formula C9H11BrClN3O2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972039
Molecular FormulaC9H11BrClN3O2
Molecular Weight308.56 g/mol
Exact Mass306.97
IUPAC Name4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC(CBr)C2)c1Cl
InChIInChI=1S/C9H11BrClN3O2/c10-3-6-4-14(1-2-16-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyBRTGROBHUGBIJH-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-(chloromethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136783258
5-bromo-4-[2-(chloromethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136783259
4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136783261
5-bromo-4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136783262
4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136783263
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136783267
5-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136825656
5-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136825658
5-bromo-4-(2,6-dimethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957368
5-bromo-4-(2-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957376
5-bromo-4-(2-ethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957494
5-chloro-4-(3-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136970786

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one (CID 136972039) is 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCOC(CBr)C2)c1Cl.
What is the InChIKey of 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is BRTGROBHUGBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O2/c10-3-6-4-14(1-2-16-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one?
4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 308.56 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).