1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea

C18H14BrN5O4 — CID 135752219

IUPAC1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)Nc1ccccc1
InChIInChI=1S/C18H14BrN5O4/c19-11-6-8-13(9-7-11)24-16(26)14(15(25)22-18(24)28)10-20-23-17(27)21-12-4-2-1-3-5-12/h1-10,26H,(H2,21,23,27)(H,22,25,28)/b20-10+
InChIKeyNLFLMKYBOPPLOC-KEBDBYFISA-N
MW444.25 g/mol
LogP2.15
Rot. Bonds4

About 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea

1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea (PubChem CID 135752219) has the molecular formula C18H14BrN5O4 and a molecular weight of 444.25 g/mol. Its IUPAC name is 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
PubChem CID135752219
Molecular FormulaC18H14BrN5O4
Molecular Weight444.25 g/mol
Exact Mass443.02
IUPAC Name1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)Nc1ccccc1
InChIInChI=1S/C18H14BrN5O4/c19-11-6-8-13(9-7-11)24-16(26)14(15(25)22-18(24)28)10-20-23-17(27)21-12-4-2-1-3-5-12/h1-10,26H,(H2,21,23,27)(H,22,25,28)/b20-10+
InChIKeyNLFLMKYBOPPLOC-KEBDBYFISA-N
XLogP2.15
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 3753412
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
CID 3372682
1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea
CID 135822207
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 5030378
N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 135574604
2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
CID 135632095
1-(4-bromophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 135436225
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea (CID 135752219) is 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea is O=C(N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea?
The InChIKey is NLFLMKYBOPPLOC-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14BrN5O4/c19-11-6-8-13(9-7-11)24-16(26)14(15(25)22-18(24)28)10-20-23-17(27)21-12-4-2-1-3-5-12/h1-10,26H,(H2,21,23,27)(H,22,25,28)/b20-10+.
What are the key properties of 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea?
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea has a molecular weight of 444.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 135752219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).