3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one

C10H6BrCl2N3O — CID 114583198

IUPAC3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1Cc1ccc(Br)cn1
InChIInChI=1S/C10H6BrCl2N3O/c11-6-1-2-7(14-3-6)4-16-5-15-9(13)8(12)10(16)17/h1-3,5H,4H2
InChIKeyRAMIEUNZIZHQPJ-UHFFFAOYSA-N
MW334.99 g/mol
LogP2.76
Rot. Bonds2

About 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one

3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one (PubChem CID 114583198) has the molecular formula C10H6BrCl2N3O and a molecular weight of 334.99 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one
PubChem CID114583198
Molecular FormulaC10H6BrCl2N3O
Molecular Weight334.99 g/mol
Exact Mass332.91
IUPAC Name3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1Cc1ccc(Br)cn1
InChIInChI=1S/C10H6BrCl2N3O/c11-6-1-2-7(14-3-6)4-16-5-15-9(13)8(12)10(16)17/h1-3,5H,4H2
InChIKeyRAMIEUNZIZHQPJ-UHFFFAOYSA-N
XLogP2.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.99
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one (CID 114583198) is 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1Cc1ccc(Br)cn1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one?
The InChIKey is RAMIEUNZIZHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2N3O/c11-6-1-2-7(14-3-6)4-16-5-15-9(13)8(12)10(16)17/h1-3,5H,4H2.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one?
3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one has a molecular weight of 334.99 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methyl]-5,6-dichloropyrimidin-4-one is sourced from PubChem (CID 114583198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).