5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one

C13H13BrN2O3 — CID 66313092

IUPAC5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one
SMILESCC(C)Oc1cccc(-c2nc(O)c(Br)c(=O)[nH]2)c1
InChIInChI=1S/C13H13BrN2O3/c1-7(2)19-9-5-3-4-8(6-9)11-15-12(17)10(14)13(18)16-11/h3-7H,1-2H3,(H2,15,16,17,18)
InChIKeyIMTSSVPQWDZFLZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.69
Rot. Bonds3

About 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one (PubChem CID 66313092) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one
PubChem CID66313092
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one
SMILESCC(C)Oc1cccc(-c2nc(O)c(Br)c(=O)[nH]2)c1
InChIInChI=1S/C13H13BrN2O3/c1-7(2)19-9-5-3-4-8(6-9)11-15-12(17)10(14)13(18)16-11/h3-7H,1-2H3,(H2,15,16,17,18)
InChIKeyIMTSSVPQWDZFLZ-UHFFFAOYSA-N
XLogP2.69
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one (CID 66313092) is 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one is CC(C)Oc1cccc(-c2nc(O)c(Br)c(=O)[nH]2)c1.
What is the InChIKey of 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is IMTSSVPQWDZFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7(2)19-9-5-3-4-8(6-9)11-15-12(17)10(14)13(18)16-11/h3-7H,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 325.16 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66313092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).