5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one

C14H21BrN2O2 — CID 114676076

IUPAC5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one
SMILESCC1CCC(C(C)C)C(Oc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C14H21BrN2O2/c1-8(2)10-5-4-9(3)6-11(10)19-14-12(15)13(18)16-7-17-14/h7-11H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyWAMDMLKRHJYCHO-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.37
Rot. Bonds3

About 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one

5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one (PubChem CID 114676076) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one
PubChem CID114676076
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one
SMILESCC1CCC(C(C)C)C(Oc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C14H21BrN2O2/c1-8(2)10-5-4-9(3)6-11(10)19-14-12(15)13(18)16-7-17-14/h7-11H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyWAMDMLKRHJYCHO-UHFFFAOYSA-N
XLogP3.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one (CID 114676076) is 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one is CC1CCC(C(C)C)C(Oc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one?
The InChIKey is WAMDMLKRHJYCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-8(2)10-5-4-9(3)6-11(10)19-14-12(15)13(18)16-7-17-14/h7-11H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one?
5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).