N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine

C13H15IN4 — CID 116648562

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
SMILESNCCc1ccc(CNc2ncc(I)cn2)cc1
InChIInChI=1S/C13H15IN4/c14-12-8-17-13(18-9-12)16-7-11-3-1-10(2-4-11)5-6-15/h1-4,8-9H,5-7,15H2,(H,16,17,18)
InChIKeyHPYJXEFKRDLXKX-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.19
Rot. Bonds5

About N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine

N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine (PubChem CID 116648562) has the molecular formula C13H15IN4 and a molecular weight of 354.20 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
PubChem CID116648562
Molecular FormulaC13H15IN4
Molecular Weight354.20 g/mol
Exact Mass354.03
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
SMILESNCCc1ccc(CNc2ncc(I)cn2)cc1
InChIInChI=1S/C13H15IN4/c14-12-8-17-13(18-9-12)16-7-11-3-1-10(2-4-11)5-6-15/h1-4,8-9H,5-7,15H2,(H,16,17,18)
InChIKeyHPYJXEFKRDLXKX-UHFFFAOYSA-N
XLogP2.19
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
CID 116648248
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloropyridin-2-amine
CID 62503194
N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine
CID 171539431
N-[[4-(2-aminoethyl)phenyl]methyl]-6-methylpyrimidin-4-amine
CID 62502673
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
N-[[4-(2-aminoethyl)phenyl]methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115975353
N-[[4-(2-aminoethyl)phenyl]methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 66330659
N-[[4-(2-aminoethyl)phenyl]methyl]-1-methyltetrazol-5-amine
CID 63150195
N-[[4-(2-aminoethyl)phenyl]methyl]thieno[3,2-c]pyridin-4-amine
CID 62501996

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine (CID 116648562) is N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine is NCCc1ccc(CNc2ncc(I)cn2)cc1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
The InChIKey is HPYJXEFKRDLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4/c14-12-8-17-13(18-9-12)16-7-11-3-1-10(2-4-11)5-6-15/h1-4,8-9H,5-7,15H2,(H,16,17,18).
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine?
N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine has a molecular weight of 354.20 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116648562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).