5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione

C16H16FIN2O3 — CID 58374888

IUPAC5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(C)=O)c(Cc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C16H16FIN2O3/c1-4-20-15(22)14(9(2)21)13(19(3)16(20)23)7-10-5-6-11(18)8-12(10)17/h5-6,8H,4,7H2,1-3H3
InChIKeyIWNBPDYTTOZUPX-UHFFFAOYSA-N
MW430.22 g/mol
LogP2.10
Rot. Bonds4

About 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione

5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 58374888) has the molecular formula C16H16FIN2O3 and a molecular weight of 430.22 g/mol. Its IUPAC name is 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione
PubChem CID58374888
Molecular FormulaC16H16FIN2O3
Molecular Weight430.22 g/mol
Exact Mass430.02
IUPAC Name5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(C)=O)c(Cc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C16H16FIN2O3/c1-4-20-15(22)14(9(2)21)13(19(3)16(20)23)7-10-5-6-11(18)8-12(10)17/h5-6,8H,4,7H2,1-3H3
InChIKeyIWNBPDYTTOZUPX-UHFFFAOYSA-N
XLogP2.10
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione
CID 58374880
ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879
3-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368295
5-[2-(2-hydroxyethoxy)acetyl]-6-[(4-iodo-2-methylphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 58374916
4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen
CID 161063064
6-[(2R)-2,3-dihydroxypropyl]-4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-1,6-naphthyridine-2,5-dione
CID 158499829
5-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyacetyl)-2,4-dimethylpyridazin-3-one
CID 58360691
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 67523092
2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 158652939
3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 157162721
4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
CID 158684353

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione (CID 58374888) is 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione is CCn1c(=O)c(C(C)=O)c(Cc2ccc(I)cc2F)n(C)c1=O.
What is the InChIKey of 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is IWNBPDYTTOZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN2O3/c1-4-20-15(22)14(9(2)21)13(19(3)16(20)23)7-10-5-6-11(18)8-12(10)17/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione?
5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 430.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 58374888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).