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

C9H13BrN2O2 — CID 116705909

IUPAC5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(C)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C9H13BrN2O2/c1-4-14-9(2,3)8-11-5-6(10)7(13)12-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyOIHNBDHMNCXEDZ-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.80
Rot. Bonds3

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

5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one (PubChem CID 116705909) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
PubChem CID116705909
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(C)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C9H13BrN2O2/c1-4-14-9(2,3)8-11-5-6(10)7(13)12-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyOIHNBDHMNCXEDZ-UHFFFAOYSA-N
XLogP1.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2-(methoxymethyl)-3,4-dihydropyrimidin-4-one
CID 66315126
5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
CID 66314491
5-bromo-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 66314911
5-bromo-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
CID 66316362
5-Bromo-2-(ethoxymethyl)pyrimidin-4-ol
CID 66316575
5-bromo-2-(4-methylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79077875
5-bromo-4-hydroxy-2-(2-methoxypropan-2-yl)-1H-pyrimidin-6-one
CID 79201859
5-bromo-2-(2-methoxypropan-2-yl)-1H-pyrimidin-6-one
CID 79202712
5-iodo-2-(2-methoxypropan-2-yl)-1H-pyrimidin-6-one
CID 79202819
5-bromo-2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 79616510
5-bromo-2-(4-ethylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79666747
5-bromo-2-(2-methyloxolan-2-yl)-1H-pyrimidin-6-one
CID 80167301

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one (CID 116705909) is 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one is CCOC(C)(C)c1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is OIHNBDHMNCXEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-4-14-9(2,3)8-11-5-6(10)7(13)12-8/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 261.12 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116705909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).