5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one

C9H14BrN3O2 — CID 66308102

IUPAC5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one
SMILESCOCCNCCn1cncc(Br)c1=O
InChIInChI=1S/C9H14BrN3O2/c1-15-5-3-11-2-4-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3
InChIKeyRBAIVPVOVJVFJX-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.24
Rot. Bonds6

About 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one (PubChem CID 66308102) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one
PubChem CID66308102
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one
SMILESCOCCNCCn1cncc(Br)c1=O
InChIInChI=1S/C9H14BrN3O2/c1-15-5-3-11-2-4-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3
InChIKeyRBAIVPVOVJVFJX-UHFFFAOYSA-N
XLogP0.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one (CID 66308102) is 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one is COCCNCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one?
The InChIKey is RBAIVPVOVJVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-15-5-3-11-2-4-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3.
What are the key properties of 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one has a molecular weight of 276.13 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).