2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid

C19H14FN3O6 — CID 3413544

IUPAC2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H14FN3O6/c20-11-1-5-13(6-2-11)23-18(27)15(17(26)22-19(23)28)9-21-12-3-7-14(8-4-12)29-10-16(24)25/h1-9,27H,10H2,(H,24,25)(H,22,26,28)/b21-9+
InChIKeyAGVVSLPBIHYQKL-ZVBGSRNCSA-N
MW399.33 g/mol
LogP1.58
Rot. Bonds6

About 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid

2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid (PubChem CID 3413544) has the molecular formula C19H14FN3O6 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
PubChem CID3413544
Molecular FormulaC19H14FN3O6
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H14FN3O6/c20-11-1-5-13(6-2-11)23-18(27)15(17(26)22-19(23)28)9-21-12-3-7-14(8-4-12)29-10-16(24)25/h1-9,27H,10H2,(H,24,25)(H,22,26,28)/b21-9+
InChIKeyAGVVSLPBIHYQKL-ZVBGSRNCSA-N
XLogP1.58
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 1396359
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
1-Tert-butyl-5-[(4-ethoxyanilino)methylidene]-1,3-diazinane-2,4,6-trione
CID 3821583
(5Z)-3-(3,5-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3823792
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(diethylamino)ethyl]amino]methylene]-1-(4-ethoxyphenyl)-
CID 559518
1-(4-Ethoxyphenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329236
(5E)-1-(4-ethoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1597113
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3828328
(5Z)-1-(4-methoxyphenyl)-5-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135450488
(Z)-N-(4-(((1-(4-ethoxyphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)phenyl)acetamide
CID 1420648
2-[4-[(4-Fluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
CID 14545075

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid (CID 3413544) is 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid is O=C(O)COc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
The InChIKey is AGVVSLPBIHYQKL-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H14FN3O6/c20-11-1-5-13(6-2-11)23-18(27)15(17(26)22-19(23)28)9-21-12-3-7-14(8-4-12)29-10-16(24)25/h1-9,27H,10H2,(H,24,25)(H,22,26,28)/b21-9+.
What are the key properties of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid has a molecular weight of 399.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid is sourced from PubChem (CID 3413544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).