5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one

C9H13BrN2O2 — CID 21389953

IUPAC5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one
SMILESCCC(C)n1c(OC)ncc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-4-6(2)12-8(13)7(10)5-11-9(12)14-3/h5-6H,4H2,1-3H3
InChIKeyOKQYCNXJNPSSSH-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.99
Rot. Bonds3

About 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one

5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one (PubChem CID 21389953) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one
PubChem CID21389953
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one
SMILESCCC(C)n1c(OC)ncc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-4-6(2)12-8(13)7(10)5-11-9(12)14-3/h5-6H,4H2,1-3H3
InChIKeyOKQYCNXJNPSSSH-UHFFFAOYSA-N
XLogP1.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one?
The IUPAC name of 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one (CID 21389953) is 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one?
The canonical SMILES for 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one is CCC(C)n1c(OC)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one?
The InChIKey is OKQYCNXJNPSSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-4-6(2)12-8(13)7(10)5-11-9(12)14-3/h5-6H,4H2,1-3H3.
What are the key properties of 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one?
5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one has a molecular weight of 261.12 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butan-2-yl-2-methoxypyrimidin-4-one is sourced from PubChem (CID 21389953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).