1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione

C19H17FIN3O3 — CID 70851956

IUPAC1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione
SMILESCNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F
InChIInChI=1S/C19H17FIN3O3/c1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20/h2-9,22,25H,10-11H2,1H3
InChIKeySWAPVOWKCSXCII-UHFFFAOYSA-N
MW481.27 g/mol
LogP2.33
Rot. Bonds5

About 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione

1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione (PubChem CID 70851956) has the molecular formula C19H17FIN3O3 and a molecular weight of 481.27 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione
PubChem CID70851956
Molecular FormulaC19H17FIN3O3
Molecular Weight481.27 g/mol
Exact Mass481.03
IUPAC Name1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione
SMILESCNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F
InChIInChI=1S/C19H17FIN3O3/c1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20/h2-9,22,25H,10-11H2,1H3
InChIKeySWAPVOWKCSXCII-UHFFFAOYSA-N
XLogP2.33
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione (CID 70851956) is 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione is CNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.
What is the InChIKey of 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione?
The InChIKey is SWAPVOWKCSXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3O3/c1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20/h2-9,22,25H,10-11H2,1H3.
What are the key properties of 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione?
1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione has a molecular weight of 481.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 70851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).