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

C13H10Cl2N5O2P — CID 59531253

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2C(=O)N1CCP
InChIInChI=1S/C13H10Cl2N5O2P/c14-11-17-12(15)19-13(18-11)16-6-1-2-7-8(5-6)10(22)20(3-4-23)9(7)21/h1-2,5H,3-4,23H2,(H,16,17,18,19)
InChIKeyOVPSRBHFVUENQP-UHFFFAOYSA-N
MW370.14 g/mol
LogP2.39
Rot. Bonds4

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

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione (PubChem CID 59531253) has the molecular formula C13H10Cl2N5O2P and a molecular weight of 370.14 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione
PubChem CID59531253
Molecular FormulaC13H10Cl2N5O2P
Molecular Weight370.14 g/mol
Exact Mass368.99
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2C(=O)N1CCP
InChIInChI=1S/C13H10Cl2N5O2P/c14-11-17-12(15)19-13(18-11)16-6-1-2-7-8(5-6)10(22)20(3-4-23)9(7)21/h1-2,5H,3-4,23H2,(H,16,17,18,19)
InChIKeyOVPSRBHFVUENQP-UHFFFAOYSA-N
XLogP2.39
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione (CID 59531253) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione is O=C1c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2C(=O)N1CCP.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione?
The InChIKey is OVPSRBHFVUENQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N5O2P/c14-11-17-12(15)19-13(18-11)16-6-1-2-7-8(5-6)10(22)20(3-4-23)9(7)21/h1-2,5H,3-4,23H2,(H,16,17,18,19).
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione has a molecular weight of 370.14 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione is sourced from PubChem (CID 59531253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).