5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

C23H20FN5O4 — CID 3824863

IUPAC5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20FN5O4/c1-14-19(22(32)29(27(14)2)17-6-4-3-5-7-17)25-12-18-20(30)26-23(33)28(21(18)31)13-15-8-10-16(24)11-9-15/h3-12,31H,13H2,1-2H3,(H,26,30,33)/b25-12+
InChIKeySBZMTNQFNLYOBD-BRJLIKDPSA-N
MW449.44 g/mol
LogP1.98
Rot. Bonds5

About 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3824863) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3824863
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20FN5O4/c1-14-19(22(32)29(27(14)2)17-6-4-3-5-7-17)25-12-18-20(30)26-23(33)28(21(18)31)13-15-8-10-16(24)11-9-15/h3-12,31H,13H2,1-2H3,(H,26,30,33)/b25-12+
InChIKeySBZMTNQFNLYOBD-BRJLIKDPSA-N
XLogP1.98
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-6-hydroxy-3-methylpyrimidine-2,4(3H,5H)-dione
CID 1612121
(5E)-6-hydroxy-3-(3-methylphenyl)-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1947637
(5E)-1-(4-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135469945
(5E)-1-[(4-fluorophenyl)methyl]-5-[(2-phenylhydrazinyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 135538542
5-[[4-(Diethylamino)anilino]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 659624
(5Z)-3-butyl-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 659631
(5E)-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 659765
(5Z)-1-benzyl-5-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)hydrazinylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1040374
(5E)-1-benzyl-5-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methylidene]-1,3-diazinane-2,4,6-trione
CID 1386802
(5Z)-5-({[2-(diethylamino)ethyl]amino}methylidene)-3-(4-ethylphenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1607570
5-[[4-(Diethylamino)anilino]methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione
CID 3368525
(5E)-5-{[(3-aminophenyl)amino]methylidene}-3-(4-fluorobenzyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 4243406

Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (CID 3824863) is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is Cc1c(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is SBZMTNQFNLYOBD-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-14-19(22(32)29(27(14)2)17-6-4-3-5-7-17)25-12-18-20(30)26-23(33)28(21(18)31)13-15-8-10-16(24)11-9-15/h3-12,31H,13H2,1-2H3,(H,26,30,33)/b25-12+.
What are the key properties of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 449.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3824863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).