3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one

C14H12FIN2O3 — CID 66342446

IUPAC3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCOc1ccc(C(=O)Cn2cnc(C)c(I)c2=O)cc1F
InChIInChI=1S/C14H12FIN2O3/c1-8-13(16)14(20)18(7-17-8)6-11(19)9-3-4-12(21-2)10(15)5-9/h3-5,7H,6H2,1-2H3
InChIKeyGVUDAYYVLSMLRX-UHFFFAOYSA-N
MW402.16 g/mol
LogP2.19
Rot. Bonds4

About 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66342446) has the molecular formula C14H12FIN2O3 and a molecular weight of 402.16 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66342446
Molecular FormulaC14H12FIN2O3
Molecular Weight402.16 g/mol
Exact Mass401.99
IUPAC Name3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCOc1ccc(C(=O)Cn2cnc(C)c(I)c2=O)cc1F
InChIInChI=1S/C14H12FIN2O3/c1-8-13(16)14(20)18(7-17-8)6-11(19)9-3-4-12(21-2)10(15)5-9/h3-5,7H,6H2,1-2H3
InChIKeyGVUDAYYVLSMLRX-UHFFFAOYSA-N
XLogP2.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.16
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66342446) is 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one is COc1ccc(C(=O)Cn2cnc(C)c(I)c2=O)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is GVUDAYYVLSMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2O3/c1-8-13(16)14(20)18(7-17-8)6-11(19)9-3-4-12(21-2)10(15)5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 402.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66342446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).