4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one

C30H21N3O2 — CID 169087255

IUPAC4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one
SMILESO=c1nc(Oc2ccc(Nc3ccccc3)cc2)cc(-c2ccc3cc4ccccc4cc3c2)[nH]1
InChIInChI=1S/C30H21N3O2/c34-30-32-28(23-11-10-22-16-20-6-4-5-7-21(20)17-24(22)18-23)19-29(33-30)35-27-14-12-26(13-15-27)31-25-8-2-1-3-9-25/h1-19,31H,(H,32,33,34)
InChIKeyFTGQBGXACFLJJN-UHFFFAOYSA-N
MW455.52 g/mol
LogP7.28
Rot. Bonds5

About 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one

4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one (PubChem CID 169087255) has the molecular formula C30H21N3O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one
PubChem CID169087255
Molecular FormulaC30H21N3O2
Molecular Weight455.52 g/mol
Exact Mass455.16
IUPAC Name4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one
SMILESO=c1nc(Oc2ccc(Nc3ccccc3)cc2)cc(-c2ccc3cc4ccccc4cc3c2)[nH]1
InChIInChI=1S/C30H21N3O2/c34-30-32-28(23-11-10-22-16-20-6-4-5-7-21(20)17-24(22)18-23)19-29(33-30)35-27-14-12-26(13-15-27)31-25-8-2-1-3-9-25/h1-19,31H,(H,32,33,34)
InChIKeyFTGQBGXACFLJJN-UHFFFAOYSA-N
XLogP7.28
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 57.28
H-Bond Donors ≤ 52
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 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one?
The IUPAC name of 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one (CID 169087255) is 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one?
The canonical SMILES for 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one is O=c1nc(Oc2ccc(Nc3ccccc3)cc2)cc(-c2ccc3cc4ccccc4cc3c2)[nH]1.
What is the InChIKey of 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one?
The InChIKey is FTGQBGXACFLJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O2/c34-30-32-28(23-11-10-22-16-20-6-4-5-7-21(20)17-24(22)18-23)19-29(33-30)35-27-14-12-26(13-15-27)31-25-8-2-1-3-9-25/h1-19,31H,(H,32,33,34).
What are the key properties of 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one?
4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one has a molecular weight of 455.52 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilinophenoxy)-6-anthracen-2-yl-1H-pyrimidin-2-one is sourced from PubChem (CID 169087255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).