4-iodo-N-(pyrimidin-4-ylmethyl)aniline

C11H10IN3 — CID 62760584

IUPAC4-iodo-N-(pyrimidin-4-ylmethyl)aniline
SMILESIc1ccc(NCc2ccncn2)cc1
InChIInChI=1S/C11H10IN3/c12-9-1-3-10(4-2-9)14-7-11-5-6-13-8-15-11/h1-6,8,14H,7H2
InChIKeyYMHKMKZMOLRUIX-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.69
Rot. Bonds3

About 4-iodo-N-(pyrimidin-4-ylmethyl)aniline

4-iodo-N-(pyrimidin-4-ylmethyl)aniline (PubChem CID 62760584) has the molecular formula C11H10IN3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-iodo-N-(pyrimidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-iodo-N-(pyrimidin-4-ylmethyl)aniline
PubChem CID62760584
Molecular FormulaC11H10IN3
Molecular Weight311.13 g/mol
Exact Mass310.99
IUPAC Name4-iodo-N-(pyrimidin-4-ylmethyl)aniline
SMILESIc1ccc(NCc2ccncn2)cc1
InChIInChI=1S/C11H10IN3/c12-9-1-3-10(4-2-9)14-7-11-5-6-13-8-15-11/h1-6,8,14H,7H2
InChIKeyYMHKMKZMOLRUIX-UHFFFAOYSA-N
XLogP2.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(pyrimidin-4-ylmethyl)aniline?
The IUPAC name of 4-iodo-N-(pyrimidin-4-ylmethyl)aniline (CID 62760584) is 4-iodo-N-(pyrimidin-4-ylmethyl)aniline.
What is the SMILES notation for 4-iodo-N-(pyrimidin-4-ylmethyl)aniline?
The canonical SMILES for 4-iodo-N-(pyrimidin-4-ylmethyl)aniline is Ic1ccc(NCc2ccncn2)cc1.
What is the InChIKey of 4-iodo-N-(pyrimidin-4-ylmethyl)aniline?
The InChIKey is YMHKMKZMOLRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3/c12-9-1-3-10(4-2-9)14-7-11-5-6-13-8-15-11/h1-6,8,14H,7H2.
What are the key properties of 4-iodo-N-(pyrimidin-4-ylmethyl)aniline?
4-iodo-N-(pyrimidin-4-ylmethyl)aniline has a molecular weight of 311.13 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(pyrimidin-4-ylmethyl)aniline is sourced from PubChem (CID 62760584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).