N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine

C12H13IN4 — CID 66318831

IUPACN-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine
SMILESCC(Nc1ncncc1I)c1ccccc1N
InChIInChI=1S/C12H13IN4/c1-8(9-4-2-3-5-11(9)14)17-12-10(13)6-15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyZYJSIZZAVQNXNS-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.84
Rot. Bonds3

About N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine

N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine (PubChem CID 66318831) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine
PubChem CID66318831
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC NameN-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine
SMILESCC(Nc1ncncc1I)c1ccccc1N
InChIInChI=1S/C12H13IN4/c1-8(9-4-2-3-5-11(9)14)17-12-10(13)6-15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyZYJSIZZAVQNXNS-UHFFFAOYSA-N
XLogP2.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine?
The IUPAC name of N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine (CID 66318831) is N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine?
The canonical SMILES for N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine is CC(Nc1ncncc1I)c1ccccc1N.
What is the InChIKey of N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine?
The InChIKey is ZYJSIZZAVQNXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c1-8(9-4-2-3-5-11(9)14)17-12-10(13)6-15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17).
What are the key properties of N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine?
N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine has a molecular weight of 340.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66318831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).