4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol

C21H27N7O3 — CID 51038468

IUPAC4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol
SMILESNCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C21H27N7O3/c22-10-12-30-14-15-31-13-11-23-19-26-20(24-16-4-2-1-3-5-16)28-21(27-19)25-17-6-8-18(29)9-7-17/h1-9,29H,10-15,22H2,(H3,23,24,25,26,27,28)
InChIKeyKVVPVHQAYNCBEF-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.47
Rot. Bonds13

About 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol

4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 51038468) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol
PubChem CID51038468
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol
SMILESNCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C21H27N7O3/c22-10-12-30-14-15-31-13-11-23-19-26-20(24-16-4-2-1-3-5-16)28-21(27-19)25-17-6-8-18(29)9-7-17/h1-9,29H,10-15,22H2,(H3,23,24,25,26,27,28)
InChIKeyKVVPVHQAYNCBEF-UHFFFAOYSA-N
XLogP2.47
TPSA139.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.47
H-Bond Donors ≤ 55
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 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol (CID 51038468) is 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol is NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is KVVPVHQAYNCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c22-10-12-30-14-15-31-13-11-23-19-26-20(24-16-4-2-1-3-5-16)28-21(27-19)25-17-6-8-18(29)9-7-17/h1-9,29H,10-15,22H2,(H3,23,24,25,26,27,28).
What are the key properties of 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol?
4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 425.49 g/mol, XLogP of 2.47, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 51038468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).