5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione

C18H13N5O5 — CID 135652672

IUPAC5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(O)c(/C=N/c3cccc4nonc34)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H13N5O5/c1-27-11-5-2-4-10(8-11)23-17(25)12(16(24)20-18(23)26)9-19-13-6-3-7-14-15(13)22-28-21-14/h2-9,25H,1H3,(H,20,24,26)/b19-9+
InChIKeyHTIMCQIIOKETLJ-DJKKODMXSA-N
MW379.33 g/mol
LogP1.53
Rot. Bonds4

About 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione

5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 135652672) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID135652672
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(O)c(/C=N/c3cccc4nonc34)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H13N5O5/c1-27-11-5-2-4-10(8-11)23-17(25)12(16(24)20-18(23)26)9-19-13-6-3-7-14-15(13)22-28-21-14/h2-9,25H,1H3,(H,20,24,26)/b19-9+
InChIKeyHTIMCQIIOKETLJ-DJKKODMXSA-N
XLogP1.53
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(4-methoxy-2-nitrophenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2879727
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
1-(4-fluorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844632
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135572072
1-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 3753412
5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 2291302
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135830794
6-hydroxy-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3113249
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione (CID 135652672) is 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione is COc1cccc(-n2c(O)c(/C=N/c3cccc4nonc34)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is HTIMCQIIOKETLJ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H13N5O5/c1-27-11-5-2-4-10(8-11)23-17(25)12(16(24)20-18(23)26)9-19-13-6-3-7-14-15(13)22-28-21-14/h2-9,25H,1H3,(H,20,24,26)/b19-9+.
What are the key properties of 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 379.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135652672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).