1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea

C19H14BrFN4O4 — CID 4095710

IUPAC1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
SMILESCc1cc(Br)ccc1-n1c(O)c(C=NC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H14BrFN4O4/c1-10-8-11(20)2-7-15(10)25-17(27)14(16(26)24-19(25)29)9-22-18(28)23-13-5-3-12(21)4-6-13/h2-9,27H,1H3,(H,23,28)(H,24,26,29)
InChIKeyKWVNIDFVHFYALQ-UHFFFAOYSA-N
MW461.25 g/mol
LogP3.09
Rot. Bonds3

About 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea

1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea (PubChem CID 4095710) has the molecular formula C19H14BrFN4O4 and a molecular weight of 461.25 g/mol. Its IUPAC name is 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
PubChem CID4095710
Molecular FormulaC19H14BrFN4O4
Molecular Weight461.25 g/mol
Exact Mass460.02
IUPAC Name1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
SMILESCc1cc(Br)ccc1-n1c(O)c(C=NC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H14BrFN4O4/c1-10-8-11(20)2-7-15(10)25-17(27)14(16(26)24-19(25)29)9-22-18(28)23-13-5-3-12(21)4-6-13/h2-9,27H,1H3,(H,23,28)(H,24,26,29)
InChIKeyKWVNIDFVHFYALQ-UHFFFAOYSA-N
XLogP3.09
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.25
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea (CID 4095710) is 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea is Cc1cc(Br)ccc1-n1c(O)c(C=NC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
The InChIKey is KWVNIDFVHFYALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O4/c1-10-8-11(20)2-7-15(10)25-17(27)14(16(26)24-19(25)29)9-22-18(28)23-13-5-3-12(21)4-6-13/h2-9,27H,1H3,(H,23,28)(H,24,26,29).
What are the key properties of 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea has a molecular weight of 461.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 4095710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).