6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one

C13H12ClFN2O2 — CID 114585309

IUPAC6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1c(Cl)ncn(Cc2ccc(F)cc2C)c1=O
InChIInChI=1S/C13H12ClFN2O2/c1-8-5-10(15)4-3-9(8)6-17-7-16-12(14)11(19-2)13(17)18/h3-5,7H,6H2,1-2H3
InChIKeyHGFXMDQVFRCTSB-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.40
Rot. Bonds3

About 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one

6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 114585309) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID114585309
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1c(Cl)ncn(Cc2ccc(F)cc2C)c1=O
InChIInChI=1S/C13H12ClFN2O2/c1-8-5-10(15)4-3-9(8)6-17-7-16-12(14)11(19-2)13(17)18/h3-5,7H,6H2,1-2H3
InChIKeyHGFXMDQVFRCTSB-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one (CID 114585309) is 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one is COc1c(Cl)ncn(Cc2ccc(F)cc2C)c1=O.
What is the InChIKey of 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is HGFXMDQVFRCTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-8-5-10(15)4-3-9(8)6-17-7-16-12(14)11(19-2)13(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 282.70 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).