N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide

C13H14IN5O — CID 116648342

IUPACN'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide
SMILESN/C(CCN(c1ccccc1)c1ncc(I)cn1)=N/O
InChIInChI=1S/C13H14IN5O/c14-10-8-16-13(17-9-10)19(7-6-12(15)18-20)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H2,15,18)
InChIKeyNSQWGRNRMQWVCN-UHFFFAOYSA-N
MW383.19 g/mol
LogP2.36
Rot. Bonds5

About N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide

N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide (PubChem CID 116648342) has the molecular formula C13H14IN5O and a molecular weight of 383.19 g/mol. Its IUPAC name is N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide
PubChem CID116648342
Molecular FormulaC13H14IN5O
Molecular Weight383.19 g/mol
Exact Mass383.02
IUPAC NameN'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide
SMILESN/C(CCN(c1ccccc1)c1ncc(I)cn1)=N/O
InChIInChI=1S/C13H14IN5O/c14-10-8-16-13(17-9-10)19(7-6-12(15)18-20)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H2,15,18)
InChIKeyNSQWGRNRMQWVCN-UHFFFAOYSA-N
XLogP2.36
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 52.36
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': '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-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
The IUPAC name of N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide (CID 116648342) is N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide.
What is the SMILES notation for N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
The canonical SMILES for N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide is N/C(CCN(c1ccccc1)c1ncc(I)cn1)=N/O.
What is the InChIKey of N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
The InChIKey is NSQWGRNRMQWVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN5O/c14-10-8-16-13(17-9-10)19(7-6-12(15)18-20)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H2,15,18).
What are the key properties of N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide has a molecular weight of 383.19 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide is sourced from PubChem (CID 116648342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).