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

C18H12BrFN4O4 — CID 3511218

IUPAC1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
SMILESO=C(N=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H12BrFN4O4/c19-10-1-7-13(8-2-10)24-16(26)14(15(25)23-18(24)28)9-21-17(27)22-12-5-3-11(20)4-6-12/h1-9,26H,(H,22,27)(H,23,25,28)
InChIKeyFWCRRYVVPOBXFN-UHFFFAOYSA-N
MW447.22 g/mol
LogP2.78
Rot. Bonds3

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

1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea (PubChem CID 3511218) has the molecular formula C18H12BrFN4O4 and a molecular weight of 447.22 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
PubChem CID3511218
Molecular FormulaC18H12BrFN4O4
Molecular Weight447.22 g/mol
Exact Mass446.00
IUPAC Name1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
SMILESO=C(N=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H12BrFN4O4/c19-10-1-7-13(8-2-10)24-16(26)14(15(25)23-18(24)28)9-21-17(27)22-12-5-3-11(20)4-6-12/h1-9,26H,(H,22,27)(H,23,25,28)
InChIKeyFWCRRYVVPOBXFN-UHFFFAOYSA-N
XLogP2.78
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.22
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-1-(4-bromophenyl)-5-[(2-piperidin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1577222
(5Z)-1-(4-bromophenyl)-5-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1901988
5-[(5-Bromoindol-3-ylidene)methyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1399226
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(1-cyclohexen-1-yl)ethyl]amino]methylene]-1-(2-fluorophenyl)-
CID 621898
5-[(5-Bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1987522
1-(4-Fluorophenyl)-5-[(phenylamino)methylene]-1,3-dihydropyrimidine-2,4,6-trio ne
CID 3276075
5-{[(4-Bromophenyl)amino]methylene}-1,3-dihydropyrimidine-2,4,6-trione
CID 4075919
5-[(5-Bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
(5Z)-5-[(E)-3-anilinoprop-2-enylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 135469977
(5Z)-1-(4-bromophenyl)-5-(1H-indol-3-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135414107
1-(3-Bromophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 1154422
(5E)-1-(3-bromophenyl)-5-(1H-indol-3-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135421167

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea (CID 3511218) is 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea is O=C(N=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
The InChIKey is FWCRRYVVPOBXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4O4/c19-10-1-7-13(8-2-10)24-16(26)14(15(25)23-18(24)28)9-21-17(27)22-12-5-3-11(20)4-6-12/h1-9,26H,(H,22,27)(H,23,25,28).
What are the key properties of 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea?
1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea has a molecular weight of 447.22 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 3511218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).