5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

C11H7BrCl2N2O — CID 66316991

IUPAC5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2c(Cl)cccc2Cl)ncc1Br
InChIInChI=1S/C11H7BrCl2N2O/c12-7-5-15-10(16-11(7)17)4-6-8(13)2-1-3-9(6)14/h1-3,5H,4H2,(H,15,16,17)
InChIKeyRIIRWHQRIHSPJY-UHFFFAOYSA-N
MW334.00 g/mol
LogP3.43
Rot. Bonds2

About 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 66316991) has the molecular formula C11H7BrCl2N2O and a molecular weight of 334.00 g/mol. Its IUPAC name is 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID66316991
Molecular FormulaC11H7BrCl2N2O
Molecular Weight334.00 g/mol
Exact Mass331.91
IUPAC Name5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2c(Cl)cccc2Cl)ncc1Br
InChIInChI=1S/C11H7BrCl2N2O/c12-7-5-15-10(16-11(7)17)4-6-8(13)2-1-3-9(6)14/h1-3,5H,4H2,(H,15,16,17)
InChIKeyRIIRWHQRIHSPJY-UHFFFAOYSA-N
XLogP3.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.00
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 66316991) is 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is O=c1[nH]c(Cc2c(Cl)cccc2Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is RIIRWHQRIHSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2N2O/c12-7-5-15-10(16-11(7)17)4-6-8(13)2-1-3-9(6)14/h1-3,5H,4H2,(H,15,16,17).
What are the key properties of 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 334.00 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66316991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).