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

C23H27N5O2 — CID 110572908

IUPAC3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C23H27N5O2/c1-16(2)15-28-21(29)19(18-7-5-17(3)6-8-18)20(22(28)30)26-11-13-27(14-12-26)23-24-9-4-10-25-23/h4-10,16H,11-15H2,1-3H3
InChIKeyHJIDCJYWJCCHIB-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.34
Rot. Bonds5

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

3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110572908) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110572908
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C23H27N5O2/c1-16(2)15-28-21(29)19(18-7-5-17(3)6-8-18)20(22(28)30)26-11-13-27(14-12-26)23-24-9-4-10-25-23/h4-10,16H,11-15H2,1-3H3
InChIKeyHJIDCJYWJCCHIB-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.34
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

3-(4-methylphenyl)-1-(2-methylpropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572897
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573632
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110572895
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559937
3-phenyl-1-propan-2-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560331
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543503
3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110549310
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578622
3-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110551489
3-(4-ethylpiperazin-1-yl)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575514
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110572908) is 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4ncccn4)CC3)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is HJIDCJYWJCCHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16(2)15-28-21(29)19(18-7-5-17(3)6-8-18)20(22(28)30)26-11-13-27(14-12-26)23-24-9-4-10-25-23/h4-10,16H,11-15H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 405.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110572908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).