3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione

C21H26N6O2 — CID 163343231

IUPAC3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione
SMILESCc1cccc(-c2nc(NC3CCC(=O)NC3=O)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C21H26N6O2/c1-14-4-3-5-15(12-14)20-23-17(22-16-6-7-19(28)25-21(16)29)13-18(24-20)27-10-8-26(2)9-11-27/h3-5,12-13,16H,6-11H2,1-2H3,(H,22,23,24)(H,25,28,29)
InChIKeyRBLLLLXSBGZJQQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.42
Rot. Bonds4

About 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione

3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione (PubChem CID 163343231) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione
PubChem CID163343231
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione
SMILESCc1cccc(-c2nc(NC3CCC(=O)NC3=O)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C21H26N6O2/c1-14-4-3-5-15(12-14)20-23-17(22-16-6-7-19(28)25-21(16)29)13-18(24-20)27-10-8-26(2)9-11-27/h3-5,12-13,16H,6-11H2,1-2H3,(H,22,23,24)(H,25,28,29)
InChIKeyRBLLLLXSBGZJQQ-UHFFFAOYSA-N
XLogP1.42
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione (CID 163343231) is 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione is Cc1cccc(-c2nc(NC3CCC(=O)NC3=O)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione?
The InChIKey is RBLLLLXSBGZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-4-3-5-15(12-14)20-23-17(22-16-6-7-19(28)25-21(16)29)13-18(24-20)27-10-8-26(2)9-11-27/h3-5,12-13,16H,6-11H2,1-2H3,(H,22,23,24)(H,25,28,29).
What are the key properties of 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione?
3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione has a molecular weight of 394.48 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-2,6-dione is sourced from PubChem (CID 163343231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).