2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C22H27N5O2 — CID 18094604

IUPAC2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H27N5O2/c1-15(2)20-23-16(3)14-19(24-20)26-11-8-25(9-12-26)10-13-27-21(28)17-6-4-5-7-18(17)22(27)29/h4-7,14-15H,8-13H2,1-3H3
InChIKeyPBHUARKIRQBFDF-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 18094604) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID18094604
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H27N5O2/c1-15(2)20-23-16(3)14-19(24-20)26-11-8-25(9-12-26)10-13-27-21(28)17-6-4-5-7-18(17)22(27)29/h4-7,14-15H,8-13H2,1-3H3
InChIKeyPBHUARKIRQBFDF-UHFFFAOYSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 18094604) is 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is Cc1cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)nc(C(C)C)n1.
What is the InChIKey of 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is PBHUARKIRQBFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15(2)20-23-16(3)14-19(24-20)26-11-8-25(9-12-26)10-13-27-21(28)17-6-4-5-7-18(17)22(27)29/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 393.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 18094604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).