5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione

C14H13N5O2 — CID 80757984

IUPAC5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione
SMILESCCNc1cc(Nc2ccc3c(c2)C(=O)NC3=O)ncn1
InChIInChI=1S/C14H13N5O2/c1-2-15-11-6-12(17-7-16-11)18-8-3-4-9-10(5-8)14(21)19-13(9)20/h3-7H,2H2,1H3,(H,19,20,21)(H2,15,16,17,18)
InChIKeyZMVYQJNLDZNXCZ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.54
Rot. Bonds4

About 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione

5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione (PubChem CID 80757984) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione
PubChem CID80757984
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione
SMILESCCNc1cc(Nc2ccc3c(c2)C(=O)NC3=O)ncn1
InChIInChI=1S/C14H13N5O2/c1-2-15-11-6-12(17-7-16-11)18-8-3-4-9-10(5-8)14(21)19-13(9)20/h3-7H,2H2,1H3,(H,19,20,21)(H2,15,16,17,18)
InChIKeyZMVYQJNLDZNXCZ-UHFFFAOYSA-N
XLogP1.54
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
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 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione (CID 80757984) is 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione is CCNc1cc(Nc2ccc3c(c2)C(=O)NC3=O)ncn1.
What is the InChIKey of 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione?
The InChIKey is ZMVYQJNLDZNXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-15-11-6-12(17-7-16-11)18-8-3-4-9-10(5-8)14(21)19-13(9)20/h3-7H,2H2,1H3,(H,19,20,21)(H2,15,16,17,18).
What are the key properties of 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione?
5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione has a molecular weight of 283.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 80757984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).