2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide

C12H12BrN5O2 — CID 136971682

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1ccccc1/C(N)=N/O)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H12BrN5O2/c1-18(11-9(13)12(19)16-6-15-11)8-5-3-2-4-7(8)10(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,15,16,19)
InChIKeyVLAOEGREXFKHGM-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.39
Rot. Bonds3

About 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 136971682) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID136971682
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1ccccc1/C(N)=N/O)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H12BrN5O2/c1-18(11-9(13)12(19)16-6-15-11)8-5-3-2-4-7(8)10(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,15,16,19)
InChIKeyVLAOEGREXFKHGM-UHFFFAOYSA-N
XLogP1.39
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114835568
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973199
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide
CID 136990222
2-[methyl-(2-oxo-1H-pyrazin-3-yl)amino]benzenecarboximidamide
CID 114570784
5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
CID 136990160
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
N'-hydroxy-2-[methyl(pentyl)amino]benzenecarboximidamide
CID 43294941
2-bromo-4-(N,2-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 107278693
ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
CID 114465982
4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979290
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylheptanamide
CID 114753751

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide (CID 136971682) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide is CN(c1ccccc1/C(N)=N/O)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VLAOEGREXFKHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-18(11-9(13)12(19)16-6-15-11)8-5-3-2-4-7(8)10(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,15,16,19).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 338.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 136971682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).