5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

C20H19N7O2 — CID 118476317

IUPAC5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C20H19N7O2/c1-11(2)21-18-25-19(22-12-6-4-3-5-7-12)27-20(26-18)23-13-8-9-14-15(10-13)17(29)24-16(14)28/h3-11H,1-2H3,(H,24,28,29)(H3,21,22,23,25,26,27)
InChIKeyPWCMMWUQGFEFKA-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.06
Rot. Bonds6

About 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (PubChem CID 118476317) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
PubChem CID118476317
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C20H19N7O2/c1-11(2)21-18-25-19(22-12-6-4-3-5-7-12)27-20(26-18)23-13-8-9-14-15(10-13)17(29)24-16(14)28/h3-11H,1-2H3,(H,24,28,29)(H3,21,22,23,25,26,27)
InChIKeyPWCMMWUQGFEFKA-UHFFFAOYSA-N
XLogP3.06
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (CID 118476317) is 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is CC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1.
What is the InChIKey of 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The InChIKey is PWCMMWUQGFEFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-11(2)21-18-25-19(22-12-6-4-3-5-7-12)27-20(26-18)23-13-8-9-14-15(10-13)17(29)24-16(14)28/h3-11H,1-2H3,(H,24,28,29)(H3,21,22,23,25,26,27).
What are the key properties of 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione has a molecular weight of 389.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 118476317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).