2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione

C21H19N5O2 — CID 168519001

IUPAC2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione
SMILESCc1cc(N(C)C)nc(Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C21H19N5O2/c1-13-12-18(25(2)3)24-21(22-13)23-14-8-10-15(11-9-14)26-19(27)16-6-4-5-7-17(16)20(26)28/h4-12H,1-3H3,(H,22,23,24)
InChIKeyCMHRLSZWSUTCRU-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione

2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione (PubChem CID 168519001) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione
PubChem CID168519001
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione
SMILESCc1cc(N(C)C)nc(Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C21H19N5O2/c1-13-12-18(25(2)3)24-21(22-13)23-14-8-10-15(11-9-14)26-19(27)16-6-4-5-7-17(16)20(26)28/h4-12H,1-3H3,(H,22,23,24)
InChIKeyCMHRLSZWSUTCRU-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione (CID 168519001) is 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione is Cc1cc(N(C)C)nc(Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione?
The InChIKey is CMHRLSZWSUTCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-12-18(25(2)3)24-21(22-13)23-14-8-10-15(11-9-14)26-19(27)16-6-4-5-7-17(16)20(26)28/h4-12H,1-3H3,(H,22,23,24).
What are the key properties of 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione?
2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione has a molecular weight of 373.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).