4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one

C9H14BrN3O2 — CID 114586490

IUPAC4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one
SMILESCCC(C)(N)COc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-3-9(2,11)4-15-8-6(10)7(14)12-5-13-8/h5H,3-4,11H2,1-2H3,(H,12,13,14)
InChIKeyOLEIRUZGLNAUQE-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.04
Rot. Bonds4

About 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one

4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one (PubChem CID 114586490) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one
PubChem CID114586490
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one
SMILESCCC(C)(N)COc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-3-9(2,11)4-15-8-6(10)7(14)12-5-13-8/h5H,3-4,11H2,1-2H3,(H,12,13,14)
InChIKeyOLEIRUZGLNAUQE-UHFFFAOYSA-N
XLogP1.04
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one (CID 114586490) is 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one is CCC(C)(N)COc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is OLEIRUZGLNAUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-3-9(2,11)4-15-8-6(10)7(14)12-5-13-8/h5H,3-4,11H2,1-2H3,(H,12,13,14).
What are the key properties of 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one?
4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 276.13 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylbutoxy)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).