4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one

C20H22N4O3 — CID 155552813

IUPAC4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
SMILESO=c1cc(OCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1
InChIInChI=1S/C20H22N4O3/c25-19-15-18(16-5-1-2-6-17(16)27-19)26-14-4-9-23-10-12-24(13-11-23)20-21-7-3-8-22-20/h1-3,5-8,15H,4,9-14H2
InChIKeyBRVSDYDXHMMLIL-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.17
Rot. Bonds6

About 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one

4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one (PubChem CID 155552813) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
PubChem CID155552813
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
SMILESO=c1cc(OCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1
InChIInChI=1S/C20H22N4O3/c25-19-15-18(16-5-1-2-6-17(16)27-19)26-14-4-9-23-10-12-24(13-11-23)20-21-7-3-8-22-20/h1-3,5-8,15H,4,9-14H2
InChIKeyBRVSDYDXHMMLIL-UHFFFAOYSA-N
XLogP2.17
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-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 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one?
The IUPAC name of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one (CID 155552813) is 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one.
What is the SMILES notation for 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one?
The canonical SMILES for 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one is O=c1cc(OCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1.
What is the InChIKey of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one?
The InChIKey is BRVSDYDXHMMLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-19-15-18(16-5-1-2-6-17(16)27-19)26-14-4-9-23-10-12-24(13-11-23)20-21-7-3-8-22-20/h1-3,5-8,15H,4,9-14H2.
What are the key properties of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one?
4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one is sourced from PubChem (CID 155552813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).