1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea

C28H32N8O4 — CID 51038015

IUPAC1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea
SMILESO=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)Nc1ccccc1
InChIInChI=1S/C28H32N8O4/c37-24-13-11-23(12-14-24)32-27-35-25(34-26(36-27)31-21-7-3-1-4-8-21)29-15-17-39-19-20-40-18-16-30-28(38)33-22-9-5-2-6-10-22/h1-14,37H,15-20H2,(H2,30,33,38)(H3,29,31,32,34,35,36)
InChIKeyPZQHGZPHOGRWFH-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.33
Rot. Bonds15

About 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea

1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea (PubChem CID 51038015) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea
PubChem CID51038015
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Name1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea
SMILESO=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)Nc1ccccc1
InChIInChI=1S/C28H32N8O4/c37-24-13-11-23(12-14-24)32-27-35-25(34-26(36-27)31-21-7-3-1-4-8-21)29-15-17-39-19-20-40-18-16-30-28(38)33-22-9-5-2-6-10-22/h1-14,37H,15-20H2,(H2,30,33,38)(H3,29,31,32,34,35,36)
InChIKeyPZQHGZPHOGRWFH-UHFFFAOYSA-N
XLogP4.33
TPSA154.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 54.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea (CID 51038015) is 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea is O=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)Nc1ccccc1.
What is the InChIKey of 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea?
The InChIKey is PZQHGZPHOGRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c37-24-13-11-23(12-14-24)32-27-35-25(34-26(36-27)31-21-7-3-1-4-8-21)29-15-17-39-19-20-40-18-16-30-28(38)33-22-9-5-2-6-10-22/h1-14,37H,15-20H2,(H2,30,33,38)(H3,29,31,32,34,35,36).
What are the key properties of 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea?
1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea has a molecular weight of 544.62 g/mol, XLogP of 4.33, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-phenylurea is sourced from PubChem (CID 51038015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).