1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C22H24N6O5 — CID 110541578

IUPAC1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C22H24N6O5/c1-33-15-3-10-27-20(29)18(16-4-6-17(7-5-16)28(31)32)19(21(27)30)25-11-13-26(14-12-25)22-23-8-2-9-24-22/h2,4-9H,3,10-15H2,1H3
InChIKeyBVNMHEXMCLUOQY-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.32
Rot. Bonds8

About 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110541578) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110541578
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C22H24N6O5/c1-33-15-3-10-27-20(29)18(16-4-6-17(7-5-16)28(31)32)19(21(27)30)25-11-13-26(14-12-25)22-23-8-2-9-24-22/h2,4-9H,3,10-15H2,1H3
InChIKeyBVNMHEXMCLUOQY-UHFFFAOYSA-N
XLogP1.32
TPSA122.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541603
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541600
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541318
1-(3-methoxypropyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110572721
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110541578) is 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is COCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(c3ncccn3)CC2)C1=O.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is BVNMHEXMCLUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-33-15-3-10-27-20(29)18(16-4-6-17(7-5-16)28(31)32)19(21(27)30)25-11-13-26(14-12-25)22-23-8-2-9-24-22/h2,4-9H,3,10-15H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 452.47 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110541578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).