3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C19H17Cl2N5O2 — CID 110568224

IUPAC3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C19H17Cl2N5O2/c1-24-17(27)15(13-4-3-12(20)11-14(13)21)16(18(24)28)25-7-9-26(10-8-25)19-22-5-2-6-23-19/h2-6,11H,7-10H2,1H3
InChIKeyJCPAEKMGRWPVCC-UHFFFAOYSA-N
MW418.28 g/mol
LogP2.32
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110568224) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110568224
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C19H17Cl2N5O2/c1-24-17(27)15(13-4-3-12(20)11-14(13)21)16(18(24)28)25-7-9-26(10-8-25)19-22-5-2-6-23-19/h2-6,11H,7-10H2,1H3
InChIKeyJCPAEKMGRWPVCC-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.32
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-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
3-(2,4-dichlorophenyl)-1-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110568221
3-(2,4-dichlorophenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110568222
3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-methylpyrrole-2,5-dione
CID 110568211
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568862
3-(2,4-dichlorophenyl)-1-ethyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110568175
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110568143
3-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568882
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568058
4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110568914
3-(2,4-dichlorophenyl)-1-(2-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110568680

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110568224) is 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is CN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N2CCN(c3ncccn3)CC2)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is JCPAEKMGRWPVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c1-24-17(27)15(13-4-3-12(20)11-14(13)21)16(18(24)28)25-7-9-26(10-8-25)19-22-5-2-6-23-19/h2-6,11H,7-10H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 418.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110568224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).