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

C27H27N5O2 — CID 110573632

IUPAC1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C27H27N5O2/c1-18-5-8-21(9-6-18)23-24(30-13-15-31(16-14-30)27-28-11-4-12-29-27)26(34)32(25(23)33)22-10-7-19(2)20(3)17-22/h4-12,17H,13-16H2,1-3H3
InChIKeyVXQIHCOXRRZUEB-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.51
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110573632) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110573632
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C27H27N5O2/c1-18-5-8-21(9-6-18)23-24(30-13-15-31(16-14-30)27-28-11-4-12-29-27)26(34)32(25(23)33)22-10-7-19(2)20(3)17-22/h4-12,17H,13-16H2,1-3H3
InChIKeyVXQIHCOXRRZUEB-UHFFFAOYSA-N
XLogP3.51
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.51
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-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560778
1-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547437
3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572908
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283
3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580391
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
3-(4-fluorophenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545318

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110573632) is 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is VXQIHCOXRRZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-5-8-21(9-6-18)23-24(30-13-15-31(16-14-30)27-28-11-4-12-29-27)26(34)32(25(23)33)22-10-7-19(2)20(3)17-22/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 453.55 g/mol, XLogP of 3.51, 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-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110573632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).