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

C12H20BrN3O2 — CID 113317723

IUPAC5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(O)CNCC(C)C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-8(2)4-14-5-10(17)6-16-7-15-9(3)11(13)12(16)18/h7-8,10,14,17H,4-6H2,1-3H3
InChIKeyHWTYNBYREMPNSJ-UHFFFAOYSA-N
MW318.22 g/mol
LogP0.92
Rot. Bonds6

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

5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one (PubChem CID 113317723) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one
PubChem CID113317723
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(O)CNCC(C)C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-8(2)4-14-5-10(17)6-16-7-15-9(3)11(13)12(16)18/h7-8,10,14,17H,4-6H2,1-3H3
InChIKeyHWTYNBYREMPNSJ-UHFFFAOYSA-N
XLogP0.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 50.92
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-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one (CID 113317723) is 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one is Cc1ncn(CC(O)CNCC(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one?
The InChIKey is HWTYNBYREMPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-8(2)4-14-5-10(17)6-16-7-15-9(3)11(13)12(16)18/h7-8,10,14,17H,4-6H2,1-3H3.
What are the key properties of 5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-hydroxy-3-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one has a molecular weight of 318.22 g/mol, XLogP of 0.92, 6 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-(2-methylpropylamino)propyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 113317723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).