1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea

C26H20N6O2 — CID 102390231

IUPAC1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1cc2nc3ccccc3nc2cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C26H20N6O2/c33-25(27-17-9-3-1-4-10-17)31-23-15-21-22(30-20-14-8-7-13-19(20)29-21)16-24(23)32-26(34)28-18-11-5-2-6-12-18/h1-16H,(H2,27,31,33)(H2,28,32,34)
InChIKeyMFZCTBGENXRQCB-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.07
Rot. Bonds4

About 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea

1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea (PubChem CID 102390231) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea
PubChem CID102390231
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1cc2nc3ccccc3nc2cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C26H20N6O2/c33-25(27-17-9-3-1-4-10-17)31-23-15-21-22(30-20-14-8-7-13-19(20)29-21)16-24(23)32-26(34)28-18-11-5-2-6-12-18/h1-16H,(H2,27,31,33)(H2,28,32,34)
InChIKeyMFZCTBGENXRQCB-UHFFFAOYSA-N
XLogP6.07
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea?
The IUPAC name of 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea (CID 102390231) is 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea.
What is the SMILES notation for 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea?
The canonical SMILES for 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea is O=C(Nc1ccccc1)Nc1cc2nc3ccccc3nc2cc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea?
The InChIKey is MFZCTBGENXRQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c33-25(27-17-9-3-1-4-10-17)31-23-15-21-22(30-20-14-8-7-13-19(20)29-21)16-24(23)32-26(34)28-18-11-5-2-6-12-18/h1-16H,(H2,27,31,33)(H2,28,32,34).
What are the key properties of 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea?
1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea has a molecular weight of 448.49 g/mol, XLogP of 6.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea is sourced from PubChem (CID 102390231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).