5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione

C12H8ClN5O3 — CID 62858487

IUPAC5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
SMILESCOc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C12H8ClN5O3/c1-21-12-17-10(13)16-11(18-12)14-5-2-3-6-7(4-5)9(20)15-8(6)19/h2-4H,1H3,(H,15,19,20)(H,14,16,17,18)
InChIKeyACGSRYDQJXOTKQ-UHFFFAOYSA-N
MW305.68 g/mol
LogP1.16
Rot. Bonds3

About 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione

5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione (PubChem CID 62858487) has the molecular formula C12H8ClN5O3 and a molecular weight of 305.68 g/mol. Its IUPAC name is 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
PubChem CID62858487
Molecular FormulaC12H8ClN5O3
Molecular Weight305.68 g/mol
Exact Mass305.03
IUPAC Name5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
SMILESCOc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C12H8ClN5O3/c1-21-12-17-10(13)16-11(18-12)14-5-2-3-6-7(4-5)9(20)15-8(6)19/h2-4H,1H3,(H,15,19,20)(H,14,16,17,18)
InChIKeyACGSRYDQJXOTKQ-UHFFFAOYSA-N
XLogP1.16
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione (CID 62858487) is 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione is COc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1.
What is the InChIKey of 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
The InChIKey is ACGSRYDQJXOTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3/c1-21-12-17-10(13)16-11(18-12)14-5-2-3-6-7(4-5)9(20)15-8(6)19/h2-4H,1H3,(H,15,19,20)(H,14,16,17,18).
What are the key properties of 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione has a molecular weight of 305.68 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 62858487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).