2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate

C10H12Cl2N4O2 — CID 57113166

IUPAC2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H12Cl2N4O2/c1-6(2)7(17)18-5-4-16(3)10-14-8(11)13-9(12)15-10/h1,4-5H2,2-3H3
InChIKeyPJUPLTCUAHHVFL-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.73
Rot. Bonds5

About 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate

2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate (PubChem CID 57113166) has the molecular formula C10H12Cl2N4O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate
PubChem CID57113166
Molecular FormulaC10H12Cl2N4O2
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H12Cl2N4O2/c1-6(2)7(17)18-5-4-16(3)10-14-8(11)13-9(12)15-10/h1,4-5H2,2-3H3
InChIKeyPJUPLTCUAHHVFL-UHFFFAOYSA-N
XLogP1.73
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate (CID 57113166) is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is PJUPLTCUAHHVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4O2/c1-6(2)7(17)18-5-4-16(3)10-14-8(11)13-9(12)15-10/h1,4-5H2,2-3H3.
What are the key properties of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate?
2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 291.14 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 57113166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).