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

C19H26IN7O — CID 5124106

IUPAC2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESIc1ccc(Nc2nc(NCCN3CCOCC3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C19H26IN7O/c20-15-3-5-16(6-4-15)22-18-23-17(21-7-10-26-11-13-28-14-12-26)24-19(25-18)27-8-1-2-9-27/h3-6H,1-2,7-14H2,(H2,21,22,23,24,25)
InChIKeyVBDYHUJBWMULNK-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.56
Rot. Bonds7

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

2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 5124106) has the molecular formula C19H26IN7O and a molecular weight of 495.37 g/mol. Its IUPAC name is 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID5124106
Molecular FormulaC19H26IN7O
Molecular Weight495.37 g/mol
Exact Mass495.12
IUPAC Name2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESIc1ccc(Nc2nc(NCCN3CCOCC3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C19H26IN7O/c20-15-3-5-16(6-4-15)22-18-23-17(21-7-10-26-11-13-28-14-12-26)24-19(25-18)27-8-1-2-9-27/h3-6H,1-2,7-14H2,(H2,21,22,23,24,25)
InChIKeyVBDYHUJBWMULNK-UHFFFAOYSA-N
XLogP2.56
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 5124106) is 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Ic1ccc(Nc2nc(NCCN3CCOCC3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is VBDYHUJBWMULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26IN7O/c20-15-3-5-16(6-4-15)22-18-23-17(21-7-10-26-11-13-28-14-12-26)24-19(25-18)27-8-1-2-9-27/h3-6H,1-2,7-14H2,(H2,21,22,23,24,25).
What are the key properties of 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 495.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-iodophenyl)-4-N-(2-morpholin-4-ylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5124106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).