6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione

C23H24FIN2O3 — CID 90682908

IUPAC6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione
SMILESCCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(I)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24FIN2O3/c1-4-19-21(20(24)17-10-14(2)9-15(3)11-17)27(23(29)26-22(19)28)13-30-12-16-5-7-18(25)8-6-16/h5-11,20H,4,12-13H2,1-3H3,(H,26,28,29)
InChIKeyWRQFBNHIVRKDNF-UHFFFAOYSA-N
MW522.36 g/mol
LogP4.55
Rot. Bonds7

About 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione

6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione (PubChem CID 90682908) has the molecular formula C23H24FIN2O3 and a molecular weight of 522.36 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione
PubChem CID90682908
Molecular FormulaC23H24FIN2O3
Molecular Weight522.36 g/mol
Exact Mass522.08
IUPAC Name6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione
SMILESCCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(I)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24FIN2O3/c1-4-19-21(20(24)17-10-14(2)9-15(3)11-17)27(23(29)26-22(19)28)13-30-12-16-5-7-18(25)8-6-16/h5-11,20H,4,12-13H2,1-3H3,(H,26,28,29)
InChIKeyWRQFBNHIVRKDNF-UHFFFAOYSA-N
XLogP4.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione (CID 90682908) is 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione is CCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(I)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione?
The InChIKey is WRQFBNHIVRKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FIN2O3/c1-4-19-21(20(24)17-10-14(2)9-15(3)11-17)27(23(29)26-22(19)28)13-30-12-16-5-7-18(25)8-6-16/h5-11,20H,4,12-13H2,1-3H3,(H,26,28,29).
What are the key properties of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione has a molecular weight of 522.36 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[(4-iodophenyl)methoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90682908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).