2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine

C21H29ClN8O2 — CID 23816109

IUPAC2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine
SMILESNCCOCCOCCNc1nc(NCCCn2ccnc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H29ClN8O2/c22-18-4-2-17(3-5-18)19-27-20(25-7-1-10-30-11-8-24-16-30)29-21(28-19)26-9-13-32-15-14-31-12-6-23/h2-5,8,11,16H,1,6-7,9-10,12-15,23H2,(H2,25,26,27,28,29)
InChIKeyFKAXVUZIRZSBNG-UHFFFAOYSA-N
MW460.97 g/mol
LogP2.29
Rot. Bonds15

About 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine

2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 23816109) has the molecular formula C21H29ClN8O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID23816109
Molecular FormulaC21H29ClN8O2
Molecular Weight460.97 g/mol
Exact Mass460.21
IUPAC Name2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine
SMILESNCCOCCOCCNc1nc(NCCCn2ccnc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H29ClN8O2/c22-18-4-2-17(3-5-18)19-27-20(25-7-1-10-30-11-8-24-16-30)29-21(28-19)26-9-13-32-15-14-31-12-6-23/h2-5,8,11,16H,1,6-7,9-10,12-15,23H2,(H2,25,26,27,28,29)
InChIKeyFKAXVUZIRZSBNG-UHFFFAOYSA-N
XLogP2.29
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine (CID 23816109) is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine is NCCOCCOCCNc1nc(NCCCn2ccnc2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FKAXVUZIRZSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN8O2/c22-18-4-2-17(3-5-18)19-27-20(25-7-1-10-30-11-8-24-16-30)29-21(28-19)26-9-13-32-15-14-31-12-6-23/h2-5,8,11,16H,1,6-7,9-10,12-15,23H2,(H2,25,26,27,28,29).
What are the key properties of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 460.97 g/mol, XLogP of 2.29, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-chlorophenyl)-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23816109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).