N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide

C18H12BrClN4O4 — CID 3372682

IUPACN-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
SMILESO=C(NN=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)c1ccccc1Cl
InChIInChI=1S/C18H12BrClN4O4/c19-10-5-7-11(8-6-10)24-17(27)13(15(25)22-18(24)28)9-21-23-16(26)12-3-1-2-4-14(12)20/h1-9,27H,(H,23,26)(H,22,25,28)
InChIKeyIOYGSUGCYUYVKX-UHFFFAOYSA-N
MW463.68 g/mol
LogP2.41
Rot. Bonds4

About N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide

N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide (PubChem CID 3372682) has the molecular formula C18H12BrClN4O4 and a molecular weight of 463.68 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
PubChem CID3372682
Molecular FormulaC18H12BrClN4O4
Molecular Weight463.68 g/mol
Exact Mass461.97
IUPAC NameN-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
SMILESO=C(NN=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)c1ccccc1Cl
InChIInChI=1S/C18H12BrClN4O4/c19-10-5-7-11(8-6-10)24-17(27)13(15(25)22-18(24)28)9-21-23-16(26)12-3-1-2-4-14(12)20/h1-9,27H,(H,23,26)(H,22,25,28)
InChIKeyIOYGSUGCYUYVKX-UHFFFAOYSA-N
XLogP2.41
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 52.41
H-Bond Donors ≤ 53
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-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219
2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide
CID 137070211
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 5030378
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 2024283
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
CID 135632095
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
N-[(E)-[6-hydroxy-2,4-dioxo-1-(4-propan-2-ylphenyl)pyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135451611
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide?
The IUPAC name of N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide (CID 3372682) is N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide.
What is the SMILES notation for N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide?
The canonical SMILES for N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide is O=C(NN=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)c1ccccc1Cl.
What is the InChIKey of N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide?
The InChIKey is IOYGSUGCYUYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4O4/c19-10-5-7-11(8-6-10)24-17(27)13(15(25)22-18(24)28)9-21-23-16(26)12-3-1-2-4-14(12)20/h1-9,27H,(H,23,26)(H,22,25,28).
What are the key properties of N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide?
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide has a molecular weight of 463.68 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide is sourced from PubChem (CID 3372682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).