6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one

C12H9Cl2FN2O — CID 102619563

IUPAC6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H9Cl2FN2O/c1-7-16-11(14)5-12(18)17(7)6-8-4-9(15)2-3-10(8)13/h2-5H,6H2,1H3
InChIKeyXFDNOFXRTDBRCZ-UHFFFAOYSA-N
MW287.12 g/mol
LogP3.05
Rot. Bonds2

About 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one

6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 102619563) has the molecular formula C12H9Cl2FN2O and a molecular weight of 287.12 g/mol. Its IUPAC name is 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one
PubChem CID102619563
Molecular FormulaC12H9Cl2FN2O
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H9Cl2FN2O/c1-7-16-11(14)5-12(18)17(7)6-8-4-9(15)2-3-10(8)13/h2-5H,6H2,1H3
InChIKeyXFDNOFXRTDBRCZ-UHFFFAOYSA-N
XLogP3.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one (CID 102619563) is 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1Cc1cc(F)ccc1Cl.
What is the InChIKey of 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is XFDNOFXRTDBRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O/c1-7-16-11(14)5-12(18)17(7)6-8-4-9(15)2-3-10(8)13/h2-5H,6H2,1H3.
What are the key properties of 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 287.12 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 102619563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).