5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one

C12H17BrN2O2 — CID 114676103

IUPAC5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one
SMILESCCC1CCCCC1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H17BrN2O2/c1-2-8-5-3-4-6-9(8)17-12-10(13)11(16)14-7-15-12/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyIIMMUBDLXGZBBW-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.88
Rot. Bonds3

About 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one

5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one (PubChem CID 114676103) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one
PubChem CID114676103
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one
SMILESCCC1CCCCC1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H17BrN2O2/c1-2-8-5-3-4-6-9(8)17-12-10(13)11(16)14-7-15-12/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyIIMMUBDLXGZBBW-UHFFFAOYSA-N
XLogP2.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one (CID 114676103) is 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one is CCC1CCCCC1Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one?
The InChIKey is IIMMUBDLXGZBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-8-5-3-4-6-9(8)17-12-10(13)11(16)14-7-15-12/h7-9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one?
5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one has a molecular weight of 301.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).