5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one

C14H23BrN2O2 — CID 136963923

IUPAC5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(CC)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1
InChIInChI=1S/C14H23BrN2O2/c1-7-14(6,19-8-2)12-16-10(13(3,4)5)9(15)11(18)17-12/h7-8H2,1-6H3,(H,16,17,18)
InChIKeyLGHZYCLSSACIQX-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.49
Rot. Bonds4

About 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one (PubChem CID 136963923) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one
PubChem CID136963923
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(CC)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1
InChIInChI=1S/C14H23BrN2O2/c1-7-14(6,19-8-2)12-16-10(13(3,4)5)9(15)11(18)17-12/h7-8H2,1-6H3,(H,16,17,18)
InChIKeyLGHZYCLSSACIQX-UHFFFAOYSA-N
XLogP3.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one (CID 136963923) is 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one is CCOC(C)(CC)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is LGHZYCLSSACIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-7-14(6,19-8-2)12-16-10(13(3,4)5)9(15)11(18)17-12/h7-8H2,1-6H3,(H,16,17,18).
What are the key properties of 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 331.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).