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

C18H15N3O2 — CID 47046142

IUPAC2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cnc(N3CCCC3)nc2)C(=O)c2ccccc21
InChIInChI=1S/C18H15N3O2/c22-16-13-5-1-2-6-14(13)17(23)15(16)9-12-10-19-18(20-11-12)21-7-3-4-8-21/h1-2,5-6,9-11H,3-4,7-8H2
InChIKeyCDGGANJFQOCBBE-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.54
Rot. Bonds2

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

2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione (PubChem CID 47046142) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione
PubChem CID47046142
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cnc(N3CCCC3)nc2)C(=O)c2ccccc21
InChIInChI=1S/C18H15N3O2/c22-16-13-5-1-2-6-14(13)17(23)15(16)9-12-10-19-18(20-11-12)21-7-3-4-8-21/h1-2,5-6,9-11H,3-4,7-8H2
InChIKeyCDGGANJFQOCBBE-UHFFFAOYSA-N
XLogP2.54
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.54
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': '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-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione (CID 47046142) is 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cnc(N3CCCC3)nc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione?
The InChIKey is CDGGANJFQOCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-16-13-5-1-2-6-14(13)17(23)15(16)9-12-10-19-18(20-11-12)21-7-3-4-8-21/h1-2,5-6,9-11H,3-4,7-8H2.
What are the key properties of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione?
2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione has a molecular weight of 305.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 47046142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).