5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

C20H18FN3O4 — CID 3623610

IUPAC5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\c1ccccc1F)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18FN3O4/c1-3-15(22-16-7-5-4-6-14(16)21)17-18(25)23-20(27)24(19(17)26)12-8-10-13(28-2)11-9-12/h4-11,26H,3H2,1-2H3,(H,23,25,27)/b22-15+
InChIKeyPMSXQZVOGTXYJB-PXLXIMEGSA-N
MW383.38 g/mol
LogP2.91
Rot. Bonds5

About 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 3623610) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID3623610
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\c1ccccc1F)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18FN3O4/c1-3-15(22-16-7-5-4-6-14(16)21)17-18(25)23-20(27)24(19(17)26)12-8-10-13(28-2)11-9-12/h4-11,26H,3H2,1-2H3,(H,23,25,27)/b22-15+
InChIKeyPMSXQZVOGTXYJB-PXLXIMEGSA-N
XLogP2.91
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (CID 3623610) is 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is CC/C(=N\c1ccccc1F)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is PMSXQZVOGTXYJB-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-3-15(22-16-7-5-4-6-14(16)21)17-18(25)23-20(27)24(19(17)26)12-8-10-13(28-2)11-9-12/h4-11,26H,3H2,1-2H3,(H,23,25,27)/b22-15+.
What are the key properties of 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 383.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3623610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).