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

C15H14FN3O3 — CID 931390

IUPAC5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H14FN3O3/c1-3-8-19-14(21)12(13(20)18-15(19)22)9(2)17-11-6-4-10(16)5-7-11/h3-7,21H,1,8H2,2H3,(H,18,20,22)/b17-9+
InChIKeyOSNIMOVBSALDFS-RQZCQDPDSA-N
MW303.29 g/mol
LogP1.71
Rot. Bonds4

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

5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 931390) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID931390
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H14FN3O3/c1-3-8-19-14(21)12(13(20)18-15(19)22)9(2)17-11-6-4-10(16)5-7-11/h3-7,21H,1,8H2,2H3,(H,18,20,22)/b17-9+
InChIKeyOSNIMOVBSALDFS-RQZCQDPDSA-N
XLogP1.71
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.71
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-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 931390) is 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is OSNIMOVBSALDFS-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-3-8-19-14(21)12(13(20)18-15(19)22)9(2)17-11-6-4-10(16)5-7-11/h3-7,21H,1,8H2,2H3,(H,18,20,22)/b17-9+.
What are the key properties of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 303.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 931390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).