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

C21H20N4O5 — CID 137073945

IUPAC1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H20N4O5/c1-12-4-7-15(10-13(12)2)25-19(27)17(18(26)24-21(25)29)11-22-20(28)23-14-5-8-16(30-3)9-6-14/h4-11,27H,1-3H3,(H,23,28)(H,24,26,29)
InChIKeyFVNDSNLKQLNLJI-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.51
Rot. Bonds4

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

1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea (PubChem CID 137073945) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
PubChem CID137073945
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H20N4O5/c1-12-4-7-15(10-13(12)2)25-19(27)17(18(26)24-21(25)29)11-22-20(28)23-14-5-8-16(30-3)9-6-14/h4-11,27H,1-3H3,(H,23,28)(H,24,26,29)
InChIKeyFVNDSNLKQLNLJI-UHFFFAOYSA-N
XLogP2.51
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea (CID 137073945) is 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea?
The InChIKey is FVNDSNLKQLNLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-12-4-7-15(10-13(12)2)25-19(27)17(18(26)24-21(25)29)11-22-20(28)23-14-5-8-16(30-3)9-6-14/h4-11,27H,1-3H3,(H,23,28)(H,24,26,29).
What are the key properties of 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea?
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea has a molecular weight of 408.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 137073945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).