1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea

C20H17ClN4O5 — CID 137069897

IUPAC1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
SMILESCCOc1ccc(-n2c(O)c(C=NC(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H17ClN4O5/c1-2-30-15-9-7-14(8-10-15)25-18(27)16(17(26)24-20(25)29)11-22-19(28)23-13-5-3-12(21)4-6-13/h3-11,27H,2H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyKBIAMKGXMLNRTJ-UHFFFAOYSA-N
MW428.83 g/mol
LogP2.93
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea

1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea (PubChem CID 137069897) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
PubChem CID137069897
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
SMILESCCOc1ccc(-n2c(O)c(C=NC(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H17ClN4O5/c1-2-30-15-9-7-14(8-10-15)25-18(27)16(17(26)24-20(25)29)11-22-19(28)23-13-5-3-12(21)4-6-13/h3-11,27H,2H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyKBIAMKGXMLNRTJ-UHFFFAOYSA-N
XLogP2.93
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea 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

1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135440877
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 137070426
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]pyrimidine-2,4-dione
CID 2844600
1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
1-(4-chlorophenyl)-6-hydroxy-5-(3-methoxypropyliminomethyl)pyrimidine-2,4-dione
CID 135628532
(3E)-1-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methylidene]urea
CID 142272573
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea (CID 137069897) is 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea is CCOc1ccc(-n2c(O)c(C=NC(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The InChIKey is KBIAMKGXMLNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-2-30-15-9-7-14(8-10-15)25-18(27)16(17(26)24-20(25)29)11-22-19(28)23-13-5-3-12(21)4-6-13/h3-11,27H,2H2,1H3,(H,23,28)(H,24,26,29).
What are the key properties of 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea has a molecular weight of 428.83 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea is sourced from PubChem (CID 137069897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).