2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide

C20H17ClN4O5 — CID 2024283

IUPAC2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
SMILESCCOc1ccccc1-n1c(O)c(C=NNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H17ClN4O5/c1-2-30-16-10-6-5-9-15(16)25-19(28)13(17(26)23-20(25)29)11-22-24-18(27)12-7-3-4-8-14(12)21/h3-11,28H,2H2,1H3,(H,24,27)(H,23,26,29)
InChIKeyIWRNYRGRAXBYEK-UHFFFAOYSA-N
MW428.83 g/mol
LogP2.05
Rot. Bonds6

About 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide

2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide (PubChem CID 2024283) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
PubChem CID2024283
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
SMILESCCOc1ccccc1-n1c(O)c(C=NNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H17ClN4O5/c1-2-30-16-10-6-5-9-15(16)25-19(28)13(17(26)23-20(25)29)11-22-24-18(27)12-7-3-4-8-14(12)21/h3-11,28H,2H2,1H3,(H,24,27)(H,23,26,29)
InChIKeyIWRNYRGRAXBYEK-UHFFFAOYSA-N
XLogP2.05
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide
CID 137070211
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
CID 3372682
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
2-chloro-N-[(2-ethoxyphenyl)methylideneamino]benzamide
CID 904314
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135578299
(E)-N-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylprop-2-enamide
CID 137070402
N-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 5131295
1-(2-chlorophenyl)-6-hydroxy-5-[(2-hydroxyethylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 4288914
N-[(E)-[1-(2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 135684719
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
CID 135493390

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide (CID 2024283) is 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide is CCOc1ccccc1-n1c(O)c(C=NNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
The InChIKey is IWRNYRGRAXBYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-2-30-16-10-6-5-9-15(16)25-19(28)13(17(26)23-20(25)29)11-22-24-18(27)12-7-3-4-8-14(12)21/h3-11,28H,2H2,1H3,(H,24,27)(H,23,26,29).
What are the key properties of 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide has a molecular weight of 428.83 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 2024283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).