3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one

C14H12FIN2O2 — CID 66342676

IUPAC3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)Cc2ccccc2F)c(=O)c1I
InChIInChI=1S/C14H12FIN2O2/c1-9-13(16)14(20)18(8-17-9)7-11(19)6-10-4-2-3-5-12(10)15/h2-5,8H,6-7H2,1H3
InChIKeyIPQTUBYBPBJDOI-UHFFFAOYSA-N
MW386.16 g/mol
LogP2.11
Rot. Bonds4

About 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one

3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66342676) has the molecular formula C14H12FIN2O2 and a molecular weight of 386.16 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66342676
Molecular FormulaC14H12FIN2O2
Molecular Weight386.16 g/mol
Exact Mass385.99
IUPAC Name3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)Cc2ccccc2F)c(=O)c1I
InChIInChI=1S/C14H12FIN2O2/c1-9-13(16)14(20)18(8-17-9)7-11(19)6-10-4-2-3-5-12(10)15/h2-5,8H,6-7H2,1H3
InChIKeyIPQTUBYBPBJDOI-UHFFFAOYSA-N
XLogP2.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one (CID 66342676) is 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(=O)Cc2ccccc2F)c(=O)c1I.
What is the InChIKey of 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is IPQTUBYBPBJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2O2/c1-9-13(16)14(20)18(8-17-9)7-11(19)6-10-4-2-3-5-12(10)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one?
3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 386.16 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66342676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).