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

C11H6Cl2FIN2O — CID 114584062

IUPAC6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1c(F)cccc1Cl
InChIInChI=1S/C11H6Cl2FIN2O/c12-7-2-1-3-8(14)6(7)4-17-5-16-10(13)9(15)11(17)18/h1-3,5H,4H2
InChIKeyJMNYFVOEVFVXEX-UHFFFAOYSA-N
MW398.99 g/mol
LogP3.34
Rot. Bonds2

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

6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114584062) has the molecular formula C11H6Cl2FIN2O and a molecular weight of 398.99 g/mol. Its IUPAC name is 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
PubChem CID114584062
Molecular FormulaC11H6Cl2FIN2O
Molecular Weight398.99 g/mol
Exact Mass397.89
IUPAC Name6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1c(F)cccc1Cl
InChIInChI=1S/C11H6Cl2FIN2O/c12-7-2-1-3-8(14)6(7)4-17-5-16-10(13)9(15)11(17)18/h1-3,5H,4H2
InChIKeyJMNYFVOEVFVXEX-UHFFFAOYSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.99
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one (CID 114584062) is 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is JMNYFVOEVFVXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2FIN2O/c12-7-2-1-3-8(14)6(7)4-17-5-16-10(13)9(15)11(17)18/h1-3,5H,4H2.
What are the key properties of 6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 398.99 g/mol, XLogP of 3.34, 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-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).