2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate

C12H20N4O2 — CID 163549476

IUPAC2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNc1nc(C)nc(C)n1
InChIInChI=1S/C12H20N4O2/c1-5-8(2)11(17)18-7-6-13-12-15-9(3)14-10(4)16-12/h8H,5-7H2,1-4H3,(H,13,14,15,16)
InChIKeyFHVJVNAZPXPJTP-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.49
Rot. Bonds6

About 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate

2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate (PubChem CID 163549476) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate
PubChem CID163549476
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNc1nc(C)nc(C)n1
InChIInChI=1S/C12H20N4O2/c1-5-8(2)11(17)18-7-6-13-12-15-9(3)14-10(4)16-12/h8H,5-7H2,1-4H3,(H,13,14,15,16)
InChIKeyFHVJVNAZPXPJTP-UHFFFAOYSA-N
XLogP1.49
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate (CID 163549476) is 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNc1nc(C)nc(C)n1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate?
The InChIKey is FHVJVNAZPXPJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-5-8(2)11(17)18-7-6-13-12-15-9(3)14-10(4)16-12/h8H,5-7H2,1-4H3,(H,13,14,15,16).
What are the key properties of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate?
2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate has a molecular weight of 252.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 2-methylbutanoate is sourced from PubChem (CID 163549476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).