2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione

C20H12N2O2 — CID 47056693

IUPAC2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cnc(-c3ccccc3)nc2)C(=O)c2ccccc21
InChIInChI=1S/C20H12N2O2/c23-18-15-8-4-5-9-16(15)19(24)17(18)10-13-11-21-20(22-12-13)14-6-2-1-3-7-14/h1-12H
InChIKeySTESJHULCJZIAR-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.61
Rot. Bonds2

About 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione

2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione (PubChem CID 47056693) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione
PubChem CID47056693
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cnc(-c3ccccc3)nc2)C(=O)c2ccccc21
InChIInChI=1S/C20H12N2O2/c23-18-15-8-4-5-9-16(15)19(24)17(18)10-13-11-21-20(22-12-13)14-6-2-1-3-7-14/h1-12H
InChIKeySTESJHULCJZIAR-UHFFFAOYSA-N
XLogP3.61
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione (CID 47056693) is 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cnc(-c3ccccc3)nc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione?
The InChIKey is STESJHULCJZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c23-18-15-8-4-5-9-16(15)19(24)17(18)10-13-11-21-20(22-12-13)14-6-2-1-3-7-14/h1-12H.
What are the key properties of 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione?
2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione has a molecular weight of 312.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 47056693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).