6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine

C18H18IN5O — CID 3043935

IUPAC6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(COc2ccc(I)cc2)nc(NCCc2ccccc2)n1
InChIInChI=1S/C18H18IN5O/c19-14-6-8-15(9-7-14)25-12-16-22-17(20)24-18(23-16)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,20,21,22,23,24)
InChIKeyQWYUKCDONNRUNC-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.29
Rot. Bonds7

About 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine

6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3043935) has the molecular formula C18H18IN5O and a molecular weight of 447.28 g/mol. Its IUPAC name is 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID3043935
Molecular FormulaC18H18IN5O
Molecular Weight447.28 g/mol
Exact Mass447.06
IUPAC Name6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(COc2ccc(I)cc2)nc(NCCc2ccccc2)n1
InChIInChI=1S/C18H18IN5O/c19-14-6-8-15(9-7-14)25-12-16-22-17(20)24-18(23-16)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,20,21,22,23,24)
InChIKeyQWYUKCDONNRUNC-UHFFFAOYSA-N
XLogP3.29
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-phenoxyethyl)-2-N-(1-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 10154897
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 10475231
4-N-(2-phenoxyethyl)-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
CID 12088080
6-methyl-4-N-(2-phenoxyethyl)-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
CID 44393053
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 44393074
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 44393088
6-(4-Propoxybenzyl)-1,3,5-triazine-2,4-diamine
CID 659117
6-(4-Ethoxybenzyl)-1,3,5-triazine-2,4-diamine
CID 660448
2-N,2-N-dimethyl-6-N-(2-phenoxyethyl)-4-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
CID 44393052
4-N-(2-phenoxyethyl)-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
CID 44393069
6-fluoro-4-N-(2-phenoxyethyl)-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
CID 44393072
4-[(3-Methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155547693

Frequently Asked Questions

What is the IUPAC name of 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine (CID 3043935) is 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(COc2ccc(I)cc2)nc(NCCc2ccccc2)n1.
What is the InChIKey of 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QWYUKCDONNRUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O/c19-14-6-8-15(9-7-14)25-12-16-22-17(20)24-18(23-16)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,20,21,22,23,24).
What are the key properties of 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine?
6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 447.28 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-iodophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3043935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).