3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide

C9H14IN5O2 — CID 136900959

IUPAC3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN5O2/c1-2-15(4-3-6(11)14-17)8-7(10)9(16)13-5-12-8/h5,17H,2-4H2,1H3,(H2,11,14)(H,12,13,16)
InChIKeyIBAGRBKWDUQWFX-UHFFFAOYSA-N
MW351.15 g/mol
LogP0.34
Rot. Bonds5

About 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide

3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide (PubChem CID 136900959) has the molecular formula C9H14IN5O2 and a molecular weight of 351.15 g/mol. Its IUPAC name is 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide
PubChem CID136900959
Molecular FormulaC9H14IN5O2
Molecular Weight351.15 g/mol
Exact Mass351.02
IUPAC Name3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN5O2/c1-2-15(4-3-6(11)14-17)8-7(10)9(16)13-5-12-8/h5,17H,2-4H2,1H3,(H2,11,14)(H,12,13,16)
InChIKeyIBAGRBKWDUQWFX-UHFFFAOYSA-N
XLogP0.34
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide (CID 136900959) is 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide is CCN(CCC(N)=NO)c1nc[nH]c(=O)c1I.
What is the InChIKey of 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide?
The InChIKey is IBAGRBKWDUQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN5O2/c1-2-15(4-3-6(11)14-17)8-7(10)9(16)13-5-12-8/h5,17H,2-4H2,1H3,(H2,11,14)(H,12,13,16).
What are the key properties of 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide?
3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide has a molecular weight of 351.15 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 136900959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).