5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one

C16H25BrN2O2 — CID 136964105

IUPAC5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(CC(C)C)c(Br)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C16H25BrN2O2/c1-4-21-16(8-6-5-7-9-16)15-18-12(10-11(2)3)13(17)14(20)19-15/h11H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyZSQGGIJVDGDYRL-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.93
Rot. Bonds5

About 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one

5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 136964105) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID136964105
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(CC(C)C)c(Br)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C16H25BrN2O2/c1-4-21-16(8-6-5-7-9-16)15-18-12(10-11(2)3)13(17)14(20)19-15/h11H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyZSQGGIJVDGDYRL-UHFFFAOYSA-N
XLogP3.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one (CID 136964105) is 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one is CCOC1(c2nc(CC(C)C)c(Br)c(=O)[nH]2)CCCCC1.
What is the InChIKey of 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is ZSQGGIJVDGDYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-21-16(8-6-5-7-9-16)15-18-12(10-11(2)3)13(17)14(20)19-15/h11H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 357.29 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136964105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).