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

C19H21N5O3 — CID 163346191

IUPAC2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)ncn1
InChIInChI=1S/C19H21N5O3/c1-27-17-12-16(20-13-21-17)23-9-6-22(7-10-23)8-11-24-18(25)14-4-2-3-5-15(14)19(24)26/h2-5,12-13H,6-11H2,1H3
InChIKeyKYBQWGDBIDSMPO-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.90
Rot. Bonds5

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

2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 163346191) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID163346191
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)ncn1
InChIInChI=1S/C19H21N5O3/c1-27-17-12-16(20-13-21-17)23-9-6-22(7-10-23)8-11-24-18(25)14-4-2-3-5-15(14)19(24)26/h2-5,12-13H,6-11H2,1H3
InChIKeyKYBQWGDBIDSMPO-UHFFFAOYSA-N
XLogP0.90
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
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 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 163346191) is 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is COc1cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)ncn1.
What is the InChIKey of 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is KYBQWGDBIDSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-27-17-12-16(20-13-21-17)23-9-6-22(7-10-23)8-11-24-18(25)14-4-2-3-5-15(14)19(24)26/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 367.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 163346191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).