5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C16H16FN3O3 — CID 937400

IUPAC5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16FN3O3/c1-3-8-20-15(22)13(14(21)19-16(20)23)12(4-2)18-11-7-5-6-10(17)9-11/h3,5-7,9,22H,1,4,8H2,2H3,(H,19,21,23)/b18-12+
InChIKeyDENBIUDOHBYBOU-LDADJPATSA-N
MW317.32 g/mol
LogP2.10
Rot. Bonds5

About 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 937400) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID937400
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16FN3O3/c1-3-8-20-15(22)13(14(21)19-16(20)23)12(4-2)18-11-7-5-6-10(17)9-11/h3,5-7,9,22H,1,4,8H2,2H3,(H,19,21,23)/b18-12+
InChIKeyDENBIUDOHBYBOU-LDADJPATSA-N
XLogP2.10
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 937400) is 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/c2cccc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is DENBIUDOHBYBOU-LDADJPATSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-3-8-20-15(22)13(14(21)19-16(20)23)12(4-2)18-11-7-5-6-10(17)9-11/h3,5-7,9,22H,1,4,8H2,2H3,(H,19,21,23)/b18-12+.
What are the key properties of 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 317.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(3-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 937400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).