5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

C18H21F3N4O2S — CID 3310571

IUPAC5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCCN(CC)CC/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=S)[nH]c1=O
InChIInChI=1S/C18H21F3N4O2S/c1-3-24(4-2)9-8-22-11-14-15(26)23-17(28)25(16(14)27)13-7-5-6-12(10-13)18(19,20)21/h5-7,10-11,27H,3-4,8-9H2,1-2H3,(H,23,26,28)/b22-11+
InChIKeyYXRKLOXYVMNEMB-SSDVNMTOSA-N
MW414.45 g/mol
LogP3.38
Rot. Bonds7

About 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 3310571) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID3310571
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCCN(CC)CC/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=S)[nH]c1=O
InChIInChI=1S/C18H21F3N4O2S/c1-3-24(4-2)9-8-22-11-14-15(26)23-17(28)25(16(14)27)13-7-5-6-12(10-13)18(19,20)21/h5-7,10-11,27H,3-4,8-9H2,1-2H3,(H,23,26,28)/b22-11+
InChIKeyYXRKLOXYVMNEMB-SSDVNMTOSA-N
XLogP3.38
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3294563
6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 135420775
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 171982490
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one
CID 3620739
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 3439445
6-hydroxy-5-(indol-3-ylidenemethyl)-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 1402835
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 3310571) is 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is CCN(CC)CC/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=S)[nH]c1=O.
What is the InChIKey of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is YXRKLOXYVMNEMB-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-3-24(4-2)9-8-22-11-14-15(26)23-17(28)25(16(14)27)13-7-5-6-12(10-13)18(19,20)21/h5-7,10-11,27H,3-4,8-9H2,1-2H3,(H,23,26,28)/b22-11+.
What are the key properties of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 414.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 3310571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).