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

C12H13IN4 — CID 116648717

IUPACN-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine
SMILESCC(Nc1ncc(I)cn1)c1ccc(N)cc1
InChIInChI=1S/C12H13IN4/c1-8(9-2-4-11(14)5-3-9)17-12-15-6-10(13)7-16-12/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyOIBCYFWOMKJLIW-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.84
Rot. Bonds3

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

N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine (PubChem CID 116648717) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine
PubChem CID116648717
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine
SMILESCC(Nc1ncc(I)cn1)c1ccc(N)cc1
InChIInChI=1S/C12H13IN4/c1-8(9-2-4-11(14)5-3-9)17-12-15-6-10(13)7-16-12/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyOIBCYFWOMKJLIW-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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Related Compounds

N-[1-[4-(aminomethyl)phenyl]ethyl]-5-methylpyrimidin-2-amine
CID 63208616
2-N-(1-pyridin-3-ylethyl)pyrimidine-2,5-diamine
CID 61146602
N-[1-(4-aminophenyl)ethyl]-5-chloropyridin-2-amine
CID 60870794
N-[1-(2-fluorophenyl)ethyl]-5-iodopyrimidin-2-amine
CID 104839907
N-[1-(4-aminophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204777
5-iodo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrimidin-2-amine
CID 104844331
N-[1-(4-aminophenyl)ethyl]-4-ethoxypyrimidin-2-amine
CID 112638879
N-[1-(2,4-dichlorophenyl)ethyl]-5-iodopyrimidin-2-amine
CID 116648364
N-[1-(4-aminophenyl)ethyl]-5-methoxypyridin-2-amine
CID 106504528
N-butan-2-yl-5-iodopyrimidin-2-amine
CID 104839757
3-N-(5-iodopyrimidin-2-yl)butane-1,3-diamine
CID 116649653
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-fluoropyridin-2-amine
CID 79728788

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine (CID 116648717) is N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine is CC(Nc1ncc(I)cn1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine?
The InChIKey is OIBCYFWOMKJLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c1-8(9-2-4-11(14)5-3-9)17-12-15-6-10(13)7-16-12/h2-8H,14H2,1H3,(H,15,16,17).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine?
N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-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-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).