3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide

C9H14BrN5O2 — CID 136990222

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN5O2/c1-5(3-6(11)14-17)15(2)8-7(10)9(16)13-4-12-8/h4-5,17H,3H2,1-2H3,(H2,11,14)(H,12,13,16)
InChIKeyDGHVLVVTJQDHPX-UHFFFAOYSA-N
MW304.15 g/mol
LogP0.49
Rot. Bonds4

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide (PubChem CID 136990222) has the molecular formula C9H14BrN5O2 and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide
PubChem CID136990222
Molecular FormulaC9H14BrN5O2
Molecular Weight304.15 g/mol
Exact Mass303.03
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN5O2/c1-5(3-6(11)14-17)15(2)8-7(10)9(16)13-4-12-8/h4-5,17H,3H2,1-2H3,(H2,11,14)(H,12,13,16)
InChIKeyDGHVLVVTJQDHPX-UHFFFAOYSA-N
XLogP0.49
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 50.49
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-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 136971682
N'-hydroxy-3-[methyl-(5-methylpyrimidin-2-yl)amino]butanimidamide
CID 76987771
5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
CID 136990160
4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
N'-hydroxy-3-[methyl(1,2,4-thiadiazol-5-yl)amino]butanimidamide
CID 77064322
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 136972929
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970837
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
5-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
CID 137007634
4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136978631

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide (CID 136990222) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)N(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is DGHVLVVTJQDHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5O2/c1-5(3-6(11)14-17)15(2)8-7(10)9(16)13-4-12-8/h4-5,17H,3H2,1-2H3,(H2,11,14)(H,12,13,16).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 304.15 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 136990222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).