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

C21H18ClN3O5 — CID 4996794

IUPACethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1cc(/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-3-30-20(28)15-10-13(7-8-17(15)22)23-11-16-18(26)24-21(29)25(19(16)27)14-6-4-5-12(2)9-14/h4-11,27H,3H2,1-2H3,(H,24,26,29)/b23-11+
InChIKeyBOINJUCYZUSDSQ-FOKLQQMPSA-N
MW427.84 g/mol
LogP3.12
Rot. Bonds5

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

ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (PubChem CID 4996794) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
PubChem CID4996794
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Nameethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1cc(/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-3-30-20(28)15-10-13(7-8-17(15)22)23-11-16-18(26)24-21(29)25(19(16)27)14-6-4-5-12(2)9-14/h4-11,27H,3H2,1-2H3,(H,24,26,29)/b23-11+
InChIKeyBOINJUCYZUSDSQ-FOKLQQMPSA-N
XLogP3.12
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (CID 4996794) is ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is CCOC(=O)c1cc(/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The InChIKey is BOINJUCYZUSDSQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-3-30-20(28)15-10-13(7-8-17(15)22)23-11-16-18(26)24-21(29)25(19(16)27)14-6-4-5-12(2)9-14/h4-11,27H,3H2,1-2H3,(H,24,26,29)/b23-11+.
What are the key properties of ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate has a molecular weight of 427.84 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is sourced from PubChem (CID 4996794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).