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

C27H27N5O2 — CID 110580391

IUPAC3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccccc3C)C2=O)c(C)c1
InChIInChI=1S/C27H27N5O2/c1-18-9-10-21(20(3)17-18)23-24(26(34)32(25(23)33)22-8-5-4-7-19(22)2)30-13-15-31(16-14-30)27-28-11-6-12-29-27/h4-12,17H,13-16H2,1-3H3
InChIKeyBLQGQUUZPLSXBI-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.51
Rot. Bonds4

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

3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110580391) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110580391
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccccc3C)C2=O)c(C)c1
InChIInChI=1S/C27H27N5O2/c1-18-9-10-21(20(3)17-18)23-24(26(34)32(25(23)33)22-8-5-4-7-19(22)2)30-13-15-31(16-14-30)27-28-11-6-12-29-27/h4-12,17H,13-16H2,1-3H3
InChIKeyBLQGQUUZPLSXBI-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-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579934
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579487
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578622
3-(2,4-dimethylphenyl)-1-naphthalen-1-yl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110580030
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579398
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790
1-(2,3-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110580594
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110580567
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573632
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580064

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110580391) is 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccccc3C)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is BLQGQUUZPLSXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-9-10-21(20(3)17-18)23-24(26(34)32(25(23)33)22-8-5-4-7-19(22)2)30-13-15-31(16-14-30)27-28-11-6-12-29-27/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(2-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 3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110580391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).