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

C20H16ClN3O5 — CID 135628478

IUPACmethyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESCOC(=O)c1cc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H16ClN3O5/c1-11-3-6-13(7-4-11)24-18(26)15(17(25)23-20(24)28)10-22-12-5-8-16(21)14(9-12)19(27)29-2/h3-10,26H,1-2H3,(H,23,25,28)/b22-10+
InChIKeyHNBGHTKQYDIEGN-LSHDLFTRSA-N
MW413.82 g/mol
LogP2.73
Rot. Bonds4

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

methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (PubChem CID 135628478) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
PubChem CID135628478
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Namemethyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESCOC(=O)c1cc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H16ClN3O5/c1-11-3-6-13(7-4-11)24-18(26)15(17(25)23-20(24)28)10-22-12-5-8-16(21)14(9-12)19(27)29-2/h3-10,26H,1-2H3,(H,23,25,28)/b22-10+
InChIKeyHNBGHTKQYDIEGN-LSHDLFTRSA-N
XLogP2.73
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 4996794
5-[(4-chloro-3-methoxyphenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070433
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
1-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1402559
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)iminomethyl]pyrimidine-2,4-dione
CID 135777513
methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135619866
methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135784323

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (CID 135628478) is methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is COC(=O)c1cc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The InChIKey is HNBGHTKQYDIEGN-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-11-3-6-13(7-4-11)24-18(26)15(17(25)23-20(24)28)10-22-12-5-8-16(21)14(9-12)19(27)29-2/h3-10,26H,1-2H3,(H,23,25,28)/b22-10+.
What are the key properties of methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate has a molecular weight of 413.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is sourced from PubChem (CID 135628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).