2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione

C24H15N3O2Se — CID 140813488

IUPAC2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ncccn3)[se]2)C(=O)c2ccccc21
InChIInChI=1S/C24H15N3O2Se/c28-22-18-9-4-5-10-19(18)23(29)20(22)15-17-11-12-21(30-17)27(16-7-2-1-3-8-16)24-25-13-6-14-26-24/h1-15H
InChIKeyHHAXINIDUYEXBC-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.47
Rot. Bonds4

About 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione

2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 140813488) has the molecular formula C24H15N3O2Se and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione
PubChem CID140813488
Molecular FormulaC24H15N3O2Se
Molecular Weight456.36 g/mol
Exact Mass457.03
IUPAC Name2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ncccn3)[se]2)C(=O)c2ccccc21
InChIInChI=1S/C24H15N3O2Se/c28-22-18-9-4-5-10-19(18)23(29)20(22)15-17-11-12-21(30-17)27(16-7-2-1-3-8-16)24-25-13-6-14-26-24/h1-15H
InChIKeyHHAXINIDUYEXBC-UHFFFAOYSA-N
XLogP4.47
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione (CID 140813488) is 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ncccn3)[se]2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is HHAXINIDUYEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2Se/c28-22-18-9-4-5-10-19(18)23(29)20(22)15-17-11-12-21(30-17)27(16-7-2-1-3-8-16)24-25-13-6-14-26-24/h1-15H.
What are the key properties of 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 456.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 140813488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).