5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one

C8H12BrN3O2 — CID 66310176

IUPAC5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one
SMILESCNCC(O)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O2/c1-10-2-6(13)4-12-5-11-3-7(9)8(12)14/h3,5-6,10,13H,2,4H2,1H3
InChIKeyZAGRCTBZNYEDQG-UHFFFAOYSA-N
MW262.11 g/mol
LogP-0.41
Rot. Bonds4

About 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one

5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one (PubChem CID 66310176) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one
PubChem CID66310176
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one
SMILESCNCC(O)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O2/c1-10-2-6(13)4-12-5-11-3-7(9)8(12)14/h3,5-6,10,13H,2,4H2,1H3
InChIKeyZAGRCTBZNYEDQG-UHFFFAOYSA-N
XLogP-0.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one (CID 66310176) is 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one is CNCC(O)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one?
The InChIKey is ZAGRCTBZNYEDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-10-2-6(13)4-12-5-11-3-7(9)8(12)14/h3,5-6,10,13H,2,4H2,1H3.
What are the key properties of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one?
5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one has a molecular weight of 262.11 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one is sourced from PubChem (CID 66310176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).