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

C12H11BrN6O3 — CID 135632095

IUPAC2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H11BrN6O3/c13-6-1-3-7(4-2-6)19-10(21)8(5-16-18-11(14)15)9(20)17-12(19)22/h1-5,21H,(H4,14,15,18)(H,17,20,22)/b16-5+
InChIKeyPTPIHTOFTHIEOR-FZSIALSZSA-N
MW367.16 g/mol
LogP-0.40
Rot. Bonds3

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

2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine (PubChem CID 135632095) has the molecular formula C12H11BrN6O3 and a molecular weight of 367.16 g/mol. Its IUPAC name is 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
PubChem CID135632095
Molecular FormulaC12H11BrN6O3
Molecular Weight367.16 g/mol
Exact Mass366.01
IUPAC Name2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H11BrN6O3/c13-6-1-3-7(4-2-6)19-10(21)8(5-16-18-11(14)15)9(20)17-12(19)22/h1-5,21H,(H4,14,15,18)(H,17,20,22)/b16-5+
InChIKeyPTPIHTOFTHIEOR-FZSIALSZSA-N
XLogP-0.40
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
CID 3372682
1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135701433
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 5030378
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361
1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135885521
1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137073262
5-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135460528
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine (CID 135632095) is 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine is NC(N)=N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine?
The InChIKey is PTPIHTOFTHIEOR-FZSIALSZSA-N. The full InChI is InChI=1S/C12H11BrN6O3/c13-6-1-3-7(4-2-6)19-10(21)8(5-16-18-11(14)15)9(20)17-12(19)22/h1-5,21H,(H4,14,15,18)(H,17,20,22)/b16-5+.
What are the key properties of 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine?
2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine has a molecular weight of 367.16 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine is sourced from PubChem (CID 135632095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).