methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate

C20H17N3O5 — CID 135784323

IUPACmethyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H17N3O5/c1-12-6-3-4-9-16(12)23-18(25)15(17(24)22-20(23)27)11-21-14-8-5-7-13(10-14)19(26)28-2/h3-11,25H,1-2H3,(H,22,24,27)/b21-11+
InChIKeyZFQACBFJVDCLAD-SRZZPIQSSA-N
MW379.37 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate

methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (PubChem CID 135784323) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
PubChem CID135784323
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Namemethyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H17N3O5/c1-12-6-3-4-9-16(12)23-18(25)15(17(24)22-20(23)27)11-21-14-8-5-7-13(10-14)19(26)28-2/h3-11,25H,1-2H3,(H,22,24,27)/b21-11+
InChIKeyZFQACBFJVDCLAD-SRZZPIQSSA-N
XLogP2.08
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate with MolForge

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Related Compounds

5-[(4-acetylphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 137070532
5-[(3-acetylphenyl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 877693
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135784312
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 627302
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
CID 137075405
methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate
CID 2222899
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1389847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The IUPAC name of methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (CID 135784323) is methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is COC(=O)c1cccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c1.
What is the InChIKey of methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The InChIKey is ZFQACBFJVDCLAD-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-12-6-3-4-9-16(12)23-18(25)15(17(24)22-20(23)27)11-21-14-8-5-7-13(10-14)19(26)28-2/h3-11,25H,1-2H3,(H,22,24,27)/b21-11+.
What are the key properties of methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate has a molecular weight of 379.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is sourced from PubChem (CID 135784323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).