2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C12H9Cl2FN2O2 — CID 134290534

IUPAC2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Cl)nc1=O
InChIInChI=1S/C12H9Cl2FN2O2/c1-19-10-6-17(12(14)16-11(10)18)5-7-2-3-9(15)8(13)4-7/h2-4,6H,5H2,1H3
InChIKeyYPEPWXHQNKZLPZ-UHFFFAOYSA-N
MW303.12 g/mol
LogP2.75
Rot. Bonds3

About 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290534) has the molecular formula C12H9Cl2FN2O2 and a molecular weight of 303.12 g/mol. Its IUPAC name is 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290534
Molecular FormulaC12H9Cl2FN2O2
Molecular Weight303.12 g/mol
Exact Mass302.00
IUPAC Name2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Cl)nc1=O
InChIInChI=1S/C12H9Cl2FN2O2/c1-19-10-6-17(12(14)16-11(10)18)5-7-2-3-9(15)8(13)4-7/h2-4,6H,5H2,1H3
InChIKeyYPEPWXHQNKZLPZ-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290534) is 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Cl)nc1=O.
What is the InChIKey of 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is YPEPWXHQNKZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O2/c1-19-10-6-17(12(14)16-11(10)18)5-7-2-3-9(15)8(13)4-7/h2-4,6H,5H2,1H3.
What are the key properties of 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 303.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).