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

C16H16FN3O3 — CID 938088

IUPAC5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16FN3O3/c1-3-9-20-15(22)13(14(21)19-16(20)23)12(4-2)18-11-7-5-10(17)6-8-11/h3,5-8,22H,1,4,9H2,2H3,(H,19,21,23)/b18-12+
InChIKeyCXUYBTLXUBKVBB-LDADJPATSA-N
MW317.32 g/mol
LogP2.10
Rot. Bonds5

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

5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 938088) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID938088
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16FN3O3/c1-3-9-20-15(22)13(14(21)19-16(20)23)12(4-2)18-11-7-5-10(17)6-8-11/h3,5-8,22H,1,4,9H2,2H3,(H,19,21,23)/b18-12+
InChIKeyCXUYBTLXUBKVBB-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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Related Compounds

5-(Anilinomethylene)-1,3-dimethylbarbituric acid
CID 2320102
Pyrimidine-2,4,6(1H,3H,5H)-trione, 5-[1-(2-aminophenylamino)propylidene]-
CID 618666
(E)-N-(4-((1-(1-allyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)ethyl)amino)phenyl)acetamide
CID 937012
1,3-Dimethyl-5-[1-(3-trifluoromethyl-phenylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 1403133
1-allyl-5-{[(4-fluorophenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1908935
5-{1-[(2-aminophenyl)amino]ethylidene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839918
(5E)-5-[1-[4-(dimethylamino)anilino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 4529300
5-(Anilinomethylene)barbituric acid
CID 2250488
(E)-1-allyl-5-(1-((4-(dimethylamino)phenyl)amino)ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1405560
(5Z)-3-butyl-5-{1-[(4-fluorobenzyl)amino]propylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3270035
(5E)-5-[[4-(diethylamino)anilino]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3381553
(E)-N-(2-((1-(1-allyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)propyl)amino)phenyl)acetamide
CID 3741233

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 938088) is 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is CXUYBTLXUBKVBB-LDADJPATSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-3-9-20-15(22)13(14(21)19-16(20)23)12(4-2)18-11-7-5-10(17)6-8-11/h3,5-8,22H,1,4,9H2,2H3,(H,19,21,23)/b18-12+.
What are the key properties of 5-[C-ethyl-N-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[C-ethyl-N-(4-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-(4-fluorophenyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 938088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).