4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline

C11H10IN3O — CID 116648488

IUPAC4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline
SMILESNc1ccc(COc2ncc(I)cn2)cc1
InChIInChI=1S/C11H10IN3O/c12-9-5-14-11(15-6-9)16-7-8-1-3-10(13)4-2-8/h1-6H,7,13H2
InChIKeyNHPWZCAOGCIMAT-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.24
Rot. Bonds3

About 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline

4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline (PubChem CID 116648488) has the molecular formula C11H10IN3O and a molecular weight of 327.13 g/mol. Its IUPAC name is 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline.

Molecular Properties

Compound Name4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline
PubChem CID116648488
Molecular FormulaC11H10IN3O
Molecular Weight327.13 g/mol
Exact Mass326.99
IUPAC Name4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline
SMILESNc1ccc(COc2ncc(I)cn2)cc1
InChIInChI=1S/C11H10IN3O/c12-9-5-14-11(15-6-9)16-7-8-1-3-10(13)4-2-8/h1-6H,7,13H2
InChIKeyNHPWZCAOGCIMAT-UHFFFAOYSA-N
XLogP2.24
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline?
The IUPAC name of 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline (CID 116648488) is 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline.
What is the SMILES notation for 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline?
The canonical SMILES for 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline is Nc1ccc(COc2ncc(I)cn2)cc1.
What is the InChIKey of 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline?
The InChIKey is NHPWZCAOGCIMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O/c12-9-5-14-11(15-6-9)16-7-8-1-3-10(13)4-2-8/h1-6H,7,13H2.
What are the key properties of 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline?
4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline has a molecular weight of 327.13 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-iodopyrimidin-2-yl)oxymethyl]aniline is sourced from PubChem (CID 116648488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).