6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

C16H20ClIN6O — CID 46906639

IUPAC6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(NCCN2CCOCC2)nc(NCc2ccc(I)cc2)n1
InChIInChI=1S/C16H20ClIN6O/c17-14-21-15(19-5-6-24-7-9-25-10-8-24)23-16(22-14)20-11-12-1-3-13(18)4-2-12/h1-4H,5-11H2,(H2,19,20,21,22,23)
InChIKeyIGNGBYRXCGBMGS-UHFFFAOYSA-N
MW474.73 g/mol
LogP2.49
Rot. Bonds7

About 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 46906639) has the molecular formula C16H20ClIN6O and a molecular weight of 474.73 g/mol. Its IUPAC name is 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID46906639
Molecular FormulaC16H20ClIN6O
Molecular Weight474.73 g/mol
Exact Mass474.04
IUPAC Name6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(NCCN2CCOCC2)nc(NCc2ccc(I)cc2)n1
InChIInChI=1S/C16H20ClIN6O/c17-14-21-15(19-5-6-24-7-9-25-10-8-24)23-16(22-14)20-11-12-1-3-13(18)4-2-12/h1-4H,5-11H2,(H2,19,20,21,22,23)
InChIKeyIGNGBYRXCGBMGS-UHFFFAOYSA-N
XLogP2.49
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 46906639) is 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is Clc1nc(NCCN2CCOCC2)nc(NCc2ccc(I)cc2)n1.
What is the InChIKey of 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IGNGBYRXCGBMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN6O/c17-14-21-15(19-5-6-24-7-9-25-10-8-24)23-16(22-14)20-11-12-1-3-13(18)4-2-12/h1-4H,5-11H2,(H2,19,20,21,22,23).
What are the key properties of 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 474.73 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(4-iodophenyl)methyl]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46906639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).