4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline

C12H12IN3 — CID 62760091

IUPAC4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
SMILESCc1cc(I)ccc1NCc1cncnc1
InChIInChI=1S/C12H12IN3/c1-9-4-11(13)2-3-12(9)16-7-10-5-14-8-15-6-10/h2-6,8,16H,7H2,1H3
InChIKeyKHTGXFYVCQKHIH-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.00
Rot. Bonds3

About 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline

4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62760091) has the molecular formula C12H12IN3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62760091
Molecular FormulaC12H12IN3
Molecular Weight325.15 g/mol
Exact Mass325.01
IUPAC Name4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
SMILESCc1cc(I)ccc1NCc1cncnc1
InChIInChI=1S/C12H12IN3/c1-9-4-11(13)2-3-12(9)16-7-10-5-14-8-15-6-10/h2-6,8,16H,7H2,1H3
InChIKeyKHTGXFYVCQKHIH-UHFFFAOYSA-N
XLogP3.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.00
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-2-methyl-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline (CID 62760091) is 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline is Cc1cc(I)ccc1NCc1cncnc1.
What is the InChIKey of 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is KHTGXFYVCQKHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3/c1-9-4-11(13)2-3-12(9)16-7-10-5-14-8-15-6-10/h2-6,8,16H,7H2,1H3.
What are the key properties of 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline?
4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 325.15 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62760091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).