3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide

C8H12BrN5O — CID 77126226

IUPAC3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)c1ncncc1Br
InChIInChI=1S/C8H12BrN5O/c1-14(3-2-7(10)13-15)8-6(9)4-11-5-12-8/h4-5,15H,2-3H2,1H3,(H2,10,13)
InChIKeyFRAUIDMIBQJRGO-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.81
Rot. Bonds4

About 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide

3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide (PubChem CID 77126226) has the molecular formula C8H12BrN5O and a molecular weight of 274.12 g/mol. Its IUPAC name is 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
PubChem CID77126226
Molecular FormulaC8H12BrN5O
Molecular Weight274.12 g/mol
Exact Mass273.02
IUPAC Name3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)c1ncncc1Br
InChIInChI=1S/C8H12BrN5O/c1-14(3-2-7(10)13-15)8-6(9)4-11-5-12-8/h4-5,15H,2-3H2,1H3,(H2,10,13)
InChIKeyFRAUIDMIBQJRGO-UHFFFAOYSA-N
XLogP0.81
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide (CID 77126226) is 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide is CN(CCC(N)=NO)c1ncncc1Br.
What is the InChIKey of 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is FRAUIDMIBQJRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN5O/c1-14(3-2-7(10)13-15)8-6(9)4-11-5-12-8/h4-5,15H,2-3H2,1H3,(H2,10,13).
What are the key properties of 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 274.12 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77126226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).