1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C26H25N5O2 — CID 110560778

IUPAC1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1C
InChIInChI=1S/C26H25N5O2/c1-18-9-10-21(17-19(18)2)31-24(32)22(20-7-4-3-5-8-20)23(25(31)33)29-13-15-30(16-14-29)26-27-11-6-12-28-26/h3-12,17H,13-16H2,1-2H3
InChIKeyMRVLJYPUHPJAQM-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.20
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110560778) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110560778
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1C
InChIInChI=1S/C26H25N5O2/c1-18-9-10-21(17-19(18)2)31-24(32)22(20-7-4-3-5-8-20)23(25(31)33)29-13-15-30(16-14-29)26-27-11-6-12-28-26/h3-12,17H,13-16H2,1-2H3
InChIKeyMRVLJYPUHPJAQM-UHFFFAOYSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573632
3-phenyl-1-propan-2-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560331
1-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547437
1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560369
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561881
3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580391
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
CID 110561641
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110560778) is 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is MRVLJYPUHPJAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-9-10-21(17-19(18)2)31-24(32)22(20-7-4-3-5-8-20)23(25(31)33)29-13-15-30(16-14-29)26-27-11-6-12-28-26/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 439.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110560778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).