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

C13H12ClFN2O2 — CID 145173785

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(C)nc1=O
InChIInChI=1S/C13H12ClFN2O2/c1-8-16-13(18)12(19-2)7-17(8)6-9-3-4-11(15)10(14)5-9/h3-5,7H,6H2,1-2H3
InChIKeyQNTZPFMYGZOADP-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.40
Rot. Bonds3

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one (PubChem CID 145173785) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one
PubChem CID145173785
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(C)nc1=O
InChIInChI=1S/C13H12ClFN2O2/c1-8-16-13(18)12(19-2)7-17(8)6-9-3-4-11(15)10(14)5-9/h3-5,7H,6H2,1-2H3
InChIKeyQNTZPFMYGZOADP-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 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one (CID 145173785) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one?
The InChIKey is QNTZPFMYGZOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-8-16-13(18)12(19-2)7-17(8)6-9-3-4-11(15)10(14)5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-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 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one is sourced from PubChem (CID 145173785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).