5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one

C9H14BrN3O2 — CID 66310660

IUPAC5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one
SMILESCNCC(O)Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H14BrN3O2/c1-6-8(10)9(15)13(5-12-6)4-7(14)3-11-2/h5,7,11,14H,3-4H2,1-2H3
InChIKeyLUMOSLMZLMBLMO-UHFFFAOYSA-N
MW276.13 g/mol
LogP-0.11
Rot. Bonds4

About 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one (PubChem CID 66310660) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one
PubChem CID66310660
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one
SMILESCNCC(O)Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H14BrN3O2/c1-6-8(10)9(15)13(5-12-6)4-7(14)3-11-2/h5,7,11,14H,3-4H2,1-2H3
InChIKeyLUMOSLMZLMBLMO-UHFFFAOYSA-N
XLogP-0.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 5-0.11
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]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one (CID 66310660) is 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one is CNCC(O)Cn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one?
The InChIKey is LUMOSLMZLMBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-6-8(10)9(15)13(5-12-6)4-7(14)3-11-2/h5,7,11,14H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-hydroxy-3-(methylamino)propyl]-6-methylpyrimidin-4-one has a molecular weight of 276.13 g/mol, XLogP of -0.11, 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]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).