2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione

C21H18N4O2 — CID 168516521

IUPAC2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione
SMILESCc1cc(C)nc(N(C)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C21H18N4O2/c1-13-12-14(2)23-21(22-13)24(3)15-8-10-16(11-9-15)25-19(26)17-6-4-5-7-18(17)20(25)27/h4-12H,1-3H3
InChIKeyXMTQYDIUWOECHY-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.66
Rot. Bonds3

About 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione

2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione (PubChem CID 168516521) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione
PubChem CID168516521
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione
SMILESCc1cc(C)nc(N(C)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C21H18N4O2/c1-13-12-14(2)23-21(22-13)24(3)15-8-10-16(11-9-15)25-19(26)17-6-4-5-7-18(17)20(25)27/h4-12H,1-3H3
InChIKeyXMTQYDIUWOECHY-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione (CID 168516521) is 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione is Cc1cc(C)nc(N(C)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione?
The InChIKey is XMTQYDIUWOECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13-12-14(2)23-21(22-13)24(3)15-8-10-16(11-9-15)25-19(26)17-6-4-5-7-18(17)20(25)27/h4-12H,1-3H3.
What are the key properties of 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione?
2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione has a molecular weight of 358.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).