5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one

C9H14BrN3O3 — CID 136957700

IUPAC5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
SMILESCOCC(O)CN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-13(3-6(14)4-16-2)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyVWVBVMLAWBHHIY-UHFFFAOYSA-N
MW292.13 g/mol
LogP-0.02
Rot. Bonds5

About 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one (PubChem CID 136957700) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
PubChem CID136957700
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
SMILESCOCC(O)CN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-13(3-6(14)4-16-2)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyVWVBVMLAWBHHIY-UHFFFAOYSA-N
XLogP-0.02
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one (CID 136957700) is 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one is COCC(O)CN(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The InChIKey is VWVBVMLAWBHHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-13(3-6(14)4-16-2)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one has a molecular weight of 292.13 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).