5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one

C11H8BrClN2O3 — CID 66312310

IUPAC5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(O)c(Br)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C11H8BrClN2O3/c1-18-7-3-2-5(4-6(7)13)9-14-10(16)8(12)11(17)15-9/h2-4H,1H3,(H2,14,15,16,17)
InChIKeyJAHNORFMNUYJHQ-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.57
Rot. Bonds2

About 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66312310) has the molecular formula C11H8BrClN2O3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66312310
Molecular FormulaC11H8BrClN2O3
Molecular Weight331.55 g/mol
Exact Mass329.94
IUPAC Name5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(O)c(Br)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C11H8BrClN2O3/c1-18-7-3-2-5(4-6(7)13)9-14-10(16)8(12)11(17)15-9/h2-4H,1H3,(H2,14,15,16,17)
InChIKeyJAHNORFMNUYJHQ-UHFFFAOYSA-N
XLogP2.57
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one (CID 66312310) is 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one is COc1ccc(-c2nc(O)c(Br)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is JAHNORFMNUYJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O3/c1-18-7-3-2-5(4-6(7)13)9-14-10(16)8(12)11(17)15-9/h2-4H,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 331.55 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66312310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).