5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C19H16FN3O2S — CID 3868495

IUPAC5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(C)c(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H16FN3O2S/c1-11-7-8-12(2)15(9-11)21-10-13-17(24)22-19(26)23(18(13)25)16-6-4-3-5-14(16)20/h3-10,25H,1-2H3,(H,22,24,26)/b21-10+
InChIKeyLUQYZDLSPOEQSJ-UFFVCSGVSA-N
MW369.42 g/mol
LogP4.11
Rot. Bonds3

About 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3868495) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3868495
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(C)c(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H16FN3O2S/c1-11-7-8-12(2)15(9-11)21-10-13-17(24)22-19(26)23(18(13)25)16-6-4-3-5-14(16)20/h3-10,25H,1-2H3,(H,22,24,26)/b21-10+
InChIKeyLUQYZDLSPOEQSJ-UFFVCSGVSA-N
XLogP4.11
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070
ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
CID 2924714
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1389847
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144816
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3716340
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
5-[(4-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1379774
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057
1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144778

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3868495) is 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is Cc1ccc(C)c(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LUQYZDLSPOEQSJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-11-7-8-12(2)15(9-11)21-10-13-17(24)22-19(26)23(18(13)25)16-6-4-3-5-14(16)20/h3-10,25H,1-2H3,(H,22,24,26)/b21-10+.
What are the key properties of 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 369.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3868495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).