(3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one

C15H13ClN4O — CID 6346340

IUPAC(3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one
SMILESO=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1
InChIInChI=1S/C15H13ClN4O/c16-12-2-4-13(5-3-12)19-10-11-6-9-20(14(11)21)15-17-7-1-8-18-15/h1-5,7-8,10,19H,6,9H2/b11-10-
InChIKeyIKAZGXGHKFOFAH-KHPPLWFESA-N
MW300.75 g/mol
LogP2.86
Rot. Bonds3

About (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one

(3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one (PubChem CID 6346340) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one
PubChem CID6346340
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name(3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one
SMILESO=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1
InChIInChI=1S/C15H13ClN4O/c16-12-2-4-13(5-3-12)19-10-11-6-9-20(14(11)21)15-17-7-1-8-18-15/h1-5,7-8,10,19H,6,9H2/b11-10-
InChIKeyIKAZGXGHKFOFAH-KHPPLWFESA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one?
The IUPAC name of (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one (CID 6346340) is (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one is O=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1.
What is the InChIKey of (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one?
The InChIKey is IKAZGXGHKFOFAH-KHPPLWFESA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-12-2-4-13(5-3-12)19-10-11-6-9-20(14(11)21)15-17-7-1-8-18-15/h1-5,7-8,10,19H,6,9H2/b11-10-.
What are the key properties of (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one?
(3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one has a molecular weight of 300.75 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-chloroanilino)methylidene]-1-pyrimidin-2-ylpyrrolidin-2-one is sourced from PubChem (CID 6346340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).