N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide

C9H14IN5O2 — CID 136900970

IUPACN'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide
SMILESCC(CC(N)=NO)N(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN5O2/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)
InChIKeyBRSLHMJJKUUCFT-UHFFFAOYSA-N
MW351.15 g/mol
LogP0.34
Rot. Bonds4

About N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide

N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide (PubChem CID 136900970) has the molecular formula C9H14IN5O2 and a molecular weight of 351.15 g/mol. Its IUPAC name is N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide
PubChem CID136900970
Molecular FormulaC9H14IN5O2
Molecular Weight351.15 g/mol
Exact Mass351.02
IUPAC NameN'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide
SMILESCC(CC(N)=NO)N(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN5O2/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)
InChIKeyBRSLHMJJKUUCFT-UHFFFAOYSA-N
XLogP0.34
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 50.34
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': 'iodine', '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 N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide (CID 136900970) is N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide is CC(CC(N)=NO)N(C)c1nc[nH]c(=O)c1I.
What is the InChIKey of N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide?
The InChIKey is BRSLHMJJKUUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN5O2/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 N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide?
N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide has a molecular weight of 351.15 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanimidamide is sourced from PubChem (CID 136900970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).