4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one

C13H13BrN2O2 — CID 114574312

IUPAC4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2ccc(Br)cc2)cc(=O)[nH]1
InChIInChI=1S/C13H13BrN2O2/c1-8(2)13-15-11(17)7-12(16-13)18-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17)
InChIKeyNLAGSGVAKOZUDN-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.45
Rot. Bonds3

About 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one

4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 114574312) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID114574312
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2ccc(Br)cc2)cc(=O)[nH]1
InChIInChI=1S/C13H13BrN2O2/c1-8(2)13-15-11(17)7-12(16-13)18-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17)
InChIKeyNLAGSGVAKOZUDN-UHFFFAOYSA-N
XLogP3.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241209
4-[4-(aminomethyl)phenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114585914
4-(3-amino-5-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103589203
2-[4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)oxy]phenyl]acetic acid
CID 114585630
4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103011768
4-[3-(aminomethyl)-5-methoxyphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 103568180
4-(2-amino-6-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578866
4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578645
4-[1-(4-bromophenyl)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974919
4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107501039
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114585964
[6-(4-bromophenoxy)-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 80969261

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (CID 114574312) is 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(Oc2ccc(Br)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is NLAGSGVAKOZUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8(2)13-15-11(17)7-12(16-13)18-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 309.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114574312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).