5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one

C11H18BrN3O — CID 66310052

IUPAC5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCC(C)NCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O/c1-4-8(2)13-5-6-15-7-14-9(3)10(12)11(15)16/h7-8,13H,4-6H2,1-3H3
InChIKeyJRQGDGKDPCSNLK-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.70
Rot. Bonds5

About 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66310052) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID66310052
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCC(C)NCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O/c1-4-8(2)13-5-6-15-7-14-9(3)10(12)11(15)16/h7-8,13H,4-6H2,1-3H3
InChIKeyJRQGDGKDPCSNLK-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one (CID 66310052) is 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one is CCC(C)NCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is JRQGDGKDPCSNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-8(2)13-5-6-15-7-14-9(3)10(12)11(15)16/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 288.19 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(butan-2-ylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).