5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one

C9H14BrN3O3 — CID 136730524

IUPAC5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCO)c1Br
InChIInChI=1S/C9H14BrN3O3/c10-7-8(12-6-13-9(7)15)11-2-1-4-16-5-3-14/h6,14H,1-5H2,(H2,11,12,13,15)
InChIKeyXKVQRGGWLXLKKL-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.34
Rot. Bonds7

About 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one

5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one (PubChem CID 136730524) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
PubChem CID136730524
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCO)c1Br
InChIInChI=1S/C9H14BrN3O3/c10-7-8(12-6-13-9(7)15)11-2-1-4-16-5-3-14/h6,14H,1-5H2,(H2,11,12,13,15)
InChIKeyXKVQRGGWLXLKKL-UHFFFAOYSA-N
XLogP0.34
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.34
H-Bond Donors ≤ 53
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-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one (CID 136730524) is 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOCCO)c1Br.
What is the InChIKey of 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
The InChIKey is XKVQRGGWLXLKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c10-7-8(12-6-13-9(7)15)11-2-1-4-16-5-3-14/h6,14H,1-5H2,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one has a molecular weight of 292.13 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).