5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C24H26FN3O4 — CID 135571549

IUPAC5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCc1ccc(OCCC/N=C(\c2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26FN3O4/c1-4-16-10-12-17(13-11-16)32-15-7-14-26-21(18-8-5-6-9-19(18)25)20-22(29)27(2)24(31)28(3)23(20)30/h5-6,8-13,29H,4,7,14-15H2,1-3H3/b26-21+
InChIKeyPBUOVGOAJUGHNT-YYADALCUSA-N
MW439.49 g/mol
LogP2.80
Rot. Bonds8

About 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135571549) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135571549
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCc1ccc(OCCC/N=C(\c2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26FN3O4/c1-4-16-10-12-17(13-11-16)32-15-7-14-26-21(18-8-5-6-9-19(18)25)20-22(29)27(2)24(31)28(3)23(20)30/h5-6,8-13,29H,4,7,14-15H2,1-3H3/b26-21+
InChIKeyPBUOVGOAJUGHNT-YYADALCUSA-N
XLogP2.80
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135571549) is 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CCc1ccc(OCCC/N=C(\c2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is PBUOVGOAJUGHNT-YYADALCUSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-4-16-10-12-17(13-11-16)32-15-7-14-26-21(18-8-5-6-9-19(18)25)20-22(29)27(2)24(31)28(3)23(20)30/h5-6,8-13,29H,4,7,14-15H2,1-3H3/b26-21+.
What are the key properties of 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 439.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-(4-ethylphenoxy)propyl]-C-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135571549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).