2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

C20H28IN7O2 — CID 5044150

IUPAC2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(I)ccc1Nc1nc(NCCN2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H28IN7O2/c1-15-14-16(21)2-3-17(15)23-19-24-18(22-4-5-27-6-10-29-11-7-27)25-20(26-19)28-8-12-30-13-9-28/h2-3,14H,4-13H2,1H3,(H2,22,23,24,25,26)
InChIKeyVGZRWUYZJJJSMX-UHFFFAOYSA-N
MW525.40 g/mol
LogP2.11
Rot. Bonds7

About 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 5044150) has the molecular formula C20H28IN7O2 and a molecular weight of 525.40 g/mol. Its IUPAC name is 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID5044150
Molecular FormulaC20H28IN7O2
Molecular Weight525.40 g/mol
Exact Mass525.13
IUPAC Name2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(I)ccc1Nc1nc(NCCN2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H28IN7O2/c1-15-14-16(21)2-3-17(15)23-19-24-18(22-4-5-27-6-10-29-11-7-27)25-20(26-19)28-8-12-30-13-9-28/h2-3,14H,4-13H2,1H3,(H2,22,23,24,25,26)
InChIKeyVGZRWUYZJJJSMX-UHFFFAOYSA-N
XLogP2.11
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 5044150) is 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is Cc1cc(I)ccc1Nc1nc(NCCN2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VGZRWUYZJJJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN7O2/c1-15-14-16(21)2-3-17(15)23-19-24-18(22-4-5-27-6-10-29-11-7-27)25-20(26-19)28-8-12-30-13-9-28/h2-3,14H,4-13H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 525.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-iodo-2-methylphenyl)-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5044150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).