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

C13H21BrN2O2 — CID 136997775

IUPAC5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(C)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1
InChIInChI=1S/C13H21BrN2O2/c1-7-18-13(5,6)11-15-9(12(2,3)4)8(14)10(17)16-11/h7H2,1-6H3,(H,15,16,17)
InChIKeyKYRFBAKNMOAWGP-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.10
Rot. Bonds3

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

5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one (PubChem CID 136997775) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
PubChem CID136997775
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(C)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1
InChIInChI=1S/C13H21BrN2O2/c1-7-18-13(5,6)11-15-9(12(2,3)4)8(14)10(17)16-11/h7H2,1-6H3,(H,15,16,17)
InChIKeyKYRFBAKNMOAWGP-UHFFFAOYSA-N
XLogP3.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890437
5-bromo-2-(methoxymethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136224915
5-bromo-4-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidin-6-one
CID 136225029
5-bromo-2-(1-ethoxyethyl)-4-ethyl-1H-pyrimidin-6-one
CID 136225052
5-bromo-2-(ethoxymethyl)-4-ethyl-1H-pyrimidin-6-one
CID 136225216
5-bromo-2-(1,4-dioxan-2-yl)-4-ethyl-1H-pyrimidin-6-one
CID 136225372
5-bromo-2-(1-ethoxyethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136225399
5-bromo-2-(1,4-dioxan-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136225554
5-bromo-4-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
CID 136225674
5-bromo-2-(ethoxymethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136225715
5-bromo-2-(1-ethoxyethyl)-4-propyl-1H-pyrimidin-6-one
CID 136225811
5-bromo-4-tert-butyl-2-(ethoxymethyl)-1H-pyrimidin-6-one
CID 136225988

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one (CID 136997775) is 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one is CCOC(C)(C)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is KYRFBAKNMOAWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-7-18-13(5,6)11-15-9(12(2,3)4)8(14)10(17)16-11/h7H2,1-6H3,(H,15,16,17).
What are the key properties of 5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 317.23 g/mol, XLogP of 3.10, 3 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-ethoxypropan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136997775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).