N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine

C12H13IN4 — CID 116648248

IUPACN-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
SMILESNCc1cccc(CNc2ncc(I)cn2)c1
InChIInChI=1S/C12H13IN4/c13-11-7-16-12(17-8-11)15-6-10-3-1-2-9(4-10)5-14/h1-4,7-8H,5-6,14H2,(H,15,16,17)
InChIKeyXABVESNCGNNGGB-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.15
Rot. Bonds4

About N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine

N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine (PubChem CID 116648248) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
PubChem CID116648248
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
SMILESNCc1cccc(CNc2ncc(I)cn2)c1
InChIInChI=1S/C12H13IN4/c13-11-7-16-12(17-8-11)15-6-10-3-1-2-9(4-10)5-14/h1-4,7-8H,5-6,14H2,(H,15,16,17)
InChIKeyXABVESNCGNNGGB-UHFFFAOYSA-N
XLogP2.15
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
CID 116648562
N-[[3-(aminomethyl)phenyl]methyl]pyridin-4-amine
CID 43589478
N-[[3-(aminomethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 60870847
N-[(3-aminophenyl)methyl]-5-fluoropyrimidin-2-amine
CID 104606455
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
N-[[3-(aminomethyl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-amine
CID 104729869
N-[[3-(aminomethyl)phenyl]methyl]-1-methylimidazol-2-amine
CID 62133080
N-[[3-(aminomethyl)phenyl]methyl]-3-fluoroaniline
CID 105488137
N-[[3-(aminomethyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-amine
CID 55031927
3-[[(5-bromopyrimidin-2-yl)amino]methyl]phenol
CID 166230475
N-[[3-(aminomethyl)phenyl]methyl]naphthalen-2-amine
CID 115212943

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine (CID 116648248) is N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine is NCc1cccc(CNc2ncc(I)cn2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
The InChIKey is XABVESNCGNNGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c13-11-7-16-12(17-8-11)15-6-10-3-1-2-9(4-10)5-14/h1-4,7-8H,5-6,14H2,(H,15,16,17).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine has a molecular weight of 340.17 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116648248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).