1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide

C12H13IN4O — CID 71396557

IUPAC1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide
SMILESC[n+]1cccc(NC(=O)Nc2ccncc2)c1.[I-]
InChIInChI=1S/C12H12N4O.HI/c1-16-8-2-3-11(9-16)15-12(17)14-10-4-6-13-7-5-10;/h2-9H,1H3,(H-,13,14,15,17);1H
InChIKeyPCEVSHHZDAFVHJ-UHFFFAOYSA-N
MW356.17 g/mol
LogP-1.45
Rot. Bonds2

About 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide

1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide (PubChem CID 71396557) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide
PubChem CID71396557
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC Name1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide
SMILESC[n+]1cccc(NC(=O)Nc2ccncc2)c1.[I-]
InChIInChI=1S/C12H12N4O.HI/c1-16-8-2-3-11(9-16)15-12(17)14-10-4-6-13-7-5-10;/h2-9H,1H3,(H-,13,14,15,17);1H
InChIKeyPCEVSHHZDAFVHJ-UHFFFAOYSA-N
XLogP-1.45
TPSA57.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(1-methylpyridin-1-ium-4-yl)urea
CID 71396431
2-N,7-N-bis(1-methylpyridin-1-ium-3-yl)-1,8-naphthyridine-2,7-dicarboxamide
CID 56957499
1-(3,5-dimethylphenyl)-3-pyridin-4-ylurea
CID 47385463
N,1-dimethylpyridin-1-ium-3-amine iodide
CID 44887181
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
4-(1-aminoethyl)-3-(phenylcarbamoylamino)-N-pyridin-4-ylbenzamide
CID 16665979
1-amino-3-pyridin-4-ylurea
CID 15289585
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride
CID 134111140
1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide
CID 71396424
1-(2-iodophenyl)-3-pyridin-4-ylurea
CID 3370542

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide?
The IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide (CID 71396557) is 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide?
The canonical SMILES for 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide is C[n+]1cccc(NC(=O)Nc2ccncc2)c1.[I-].
What is the InChIKey of 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide?
The InChIKey is PCEVSHHZDAFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O.HI/c1-16-8-2-3-11(9-16)15-12(17)14-10-4-6-13-7-5-10;/h2-9H,1H3,(H-,13,14,15,17);1H.
What are the key properties of 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide?
1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide has a molecular weight of 356.17 g/mol, XLogP of -1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide is sourced from PubChem (CID 71396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).