4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid

C18H15N3O6 — CID 137144723

IUPAC4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(C/N=C/c2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H15N3O6/c22-15-14(9-19-8-11-3-5-12(6-4-11)17(24)25)16(23)21(18(26)20-15)10-13-2-1-7-27-13/h1-7,9,23H,8,10H2,(H,24,25)(H,20,22,26)/b19-9+
InChIKeyLYYWEPQMEHMOFW-DJKKODMXSA-N
MW369.33 g/mol
LogP1.20
Rot. Bonds6

About 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid

4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid (PubChem CID 137144723) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid
PubChem CID137144723
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(C/N=C/c2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H15N3O6/c22-15-14(9-19-8-11-3-5-12(6-4-11)17(24)25)16(23)21(18(26)20-15)10-13-2-1-7-27-13/h1-7,9,23H,8,10H2,(H,24,25)(H,20,22,26)/b19-9+
InChIKeyLYYWEPQMEHMOFW-DJKKODMXSA-N
XLogP1.20
TPSA137.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.20
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

5-(ethyliminomethyl)-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 137144670
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 135895118
1-(furan-2-ylmethyl)-6-hydroxy-5-(3-methoxypropyliminomethyl)pyrimidine-2,4-dione
CID 4302922
N-[(Z)-[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289257
1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137144727
1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137045248
5-[(5-chloro-2-hydroxyphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 4992665
1-(furan-2-ylmethyl)-6-hydroxy-5-[(2-propan-2-ylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 3593135
5-[[4-(diethylamino)phenyl]iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 3741391
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 137144724
6-hydroxy-1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
CID 2925694
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid (CID 137144723) is 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid is O=C(O)c1ccc(C/N=C/c2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid?
The InChIKey is LYYWEPQMEHMOFW-DJKKODMXSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-15-14(9-19-8-11-3-5-12(6-4-11)17(24)25)16(23)21(18(26)20-15)10-13-2-1-7-27-13/h1-7,9,23H,8,10H2,(H,24,25)(H,20,22,26)/b19-9+.
What are the key properties of 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid?
4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid has a molecular weight of 369.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid is sourced from PubChem (CID 137144723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).