1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea

C26H23N7O3 — CID 10838473

IUPAC1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C26H23N7O3/c27-23(28)16-6-4-10-19(14-16)35-22-13-12-21(32-26(34)31-18-8-2-1-3-9-18)25(33-22)36-20-11-5-7-17(15-20)24(29)30/h1-15H,(H3,27,28)(H3,29,30)(H2,31,32,34)
InChIKeyAPLBUSRQDBJWAR-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.88
Rot. Bonds8

About 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea

1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea (PubChem CID 10838473) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea
PubChem CID10838473
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C26H23N7O3/c27-23(28)16-6-4-10-19(14-16)35-22-13-12-21(32-26(34)31-18-8-2-1-3-9-18)25(33-22)36-20-11-5-7-17(15-20)24(29)30/h1-15H,(H3,27,28)(H3,29,30)(H2,31,32,34)
InChIKeyAPLBUSRQDBJWAR-UHFFFAOYSA-N
XLogP4.88
TPSA172.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 54.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea (CID 10838473) is 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea is [H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea?
The InChIKey is APLBUSRQDBJWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3/c27-23(28)16-6-4-10-19(14-16)35-22-13-12-21(32-26(34)31-18-8-2-1-3-9-18)25(33-22)36-20-11-5-7-17(15-20)24(29)30/h1-15H,(H3,27,28)(H3,29,30)(H2,31,32,34).
What are the key properties of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea?
1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea has a molecular weight of 481.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 10838473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).