5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one

C12H11BrN2O4 — CID 66286164

IUPAC5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(O)c(Br)c(=O)[nH]2)cc1OC
InChIInChI=1S/C12H11BrN2O4/c1-18-7-4-3-6(5-8(7)19-2)10-14-11(16)9(13)12(17)15-10/h3-5H,1-2H3,(H2,14,15,16,17)
InChIKeyDJXGLSYARSNFJJ-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.92
Rot. Bonds3

About 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66286164) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66286164
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(O)c(Br)c(=O)[nH]2)cc1OC
InChIInChI=1S/C12H11BrN2O4/c1-18-7-4-3-6(5-8(7)19-2)10-14-11(16)9(13)12(17)15-10/h3-5H,1-2H3,(H2,14,15,16,17)
InChIKeyDJXGLSYARSNFJJ-UHFFFAOYSA-N
XLogP1.92
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one (CID 66286164) is 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one is COc1ccc(-c2nc(O)c(Br)c(=O)[nH]2)cc1OC.
What is the InChIKey of 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is DJXGLSYARSNFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-18-7-4-3-6(5-8(7)19-2)10-14-11(16)9(13)12(17)15-10/h3-5H,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 327.13 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66286164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).