5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one

C12H9BrCl2N2O — CID 66308965

IUPAC5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(Cl)c(Cl)c2)c(=O)c1Br
InChIInChI=1S/C12H9BrCl2N2O/c1-7-11(13)12(18)17(6-16-7)5-8-2-3-9(14)10(15)4-8/h2-4,6H,5H2,1H3
InChIKeyBKQUBVPNHDRDED-UHFFFAOYSA-N
MW348.03 g/mol
LogP3.67
Rot. Bonds2

About 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one

5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 66308965) has the molecular formula C12H9BrCl2N2O and a molecular weight of 348.03 g/mol. Its IUPAC name is 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID66308965
Molecular FormulaC12H9BrCl2N2O
Molecular Weight348.03 g/mol
Exact Mass345.93
IUPAC Name5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(Cl)c(Cl)c2)c(=O)c1Br
InChIInChI=1S/C12H9BrCl2N2O/c1-7-11(13)12(18)17(6-16-7)5-8-2-3-9(14)10(15)4-8/h2-4,6H,5H2,1H3
InChIKeyBKQUBVPNHDRDED-UHFFFAOYSA-N
XLogP3.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one (CID 66308965) is 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2ccc(Cl)c(Cl)c2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is BKQUBVPNHDRDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O/c1-7-11(13)12(18)17(6-16-7)5-8-2-3-9(14)10(15)4-8/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 348.03 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).