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

C17H16F3N3O3 — CID 5124900

IUPAC5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H16F3N3O3/c1-3-8-23-15(25)13(14(24)22-16(23)26)12(4-2)21-11-7-5-6-10(9-11)17(18,19)20/h3,5-7,9,25H,1,4,8H2,2H3,(H,22,24,26)/b21-12+
InChIKeyPHKFAPSVPANKMC-CIAFOILYSA-N
MW367.33 g/mol
LogP2.98
Rot. Bonds5

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

5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 5124900) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID5124900
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H16F3N3O3/c1-3-8-23-15(25)13(14(24)22-16(23)26)12(4-2)21-11-7-5-6-10(9-11)17(18,19)20/h3,5-7,9,25H,1,4,8H2,2H3,(H,22,24,26)/b21-12+
InChIKeyPHKFAPSVPANKMC-CIAFOILYSA-N
XLogP2.98
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.98
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

(5E)-5-[1-(2,3-dihydro-1H-inden-5-ylamino)propylidene]-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1397748
1,3-Dimethyl-5-[1-(3-trifluoromethyl-phenylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 1403133
1,3-dimethyl-5-{[3-(trifluoromethyl)anilino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2308729
(5E)-5-[1-[4-(dimethylamino)anilino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 4529300
5-(1-((4-fluorobenzyl)amino)ethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 662520
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
(5E)-1-allyl-5-[1-(phenethylamino)ethylidene]barbituric acid
CID 1388988
(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
1-Butyl-5-[1-(2-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione
CID 3754676
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
(5E)-6-hydroxy-5-{1-[(1-phenylethyl)amino]propylidene}-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 3815523

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 5124900) is 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is PHKFAPSVPANKMC-CIAFOILYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-3-8-23-15(25)13(14(24)22-16(23)26)12(4-2)21-11-7-5-6-10(9-11)17(18,19)20/h3,5-7,9,25H,1,4,8H2,2H3,(H,22,24,26)/b21-12+.
What are the key properties of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 367.33 g/mol, XLogP of 2.98, 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-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 5124900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).