[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate

C18H25N5O2 — CID 7950853

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CC(C)(C)C)n1
InChIInChI=1S/C18H25N5O2/c1-5-12-8-6-7-9-13(12)20-17-22-14(21-16(19)23-17)11-25-15(24)10-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyHYVPQMAKGDLKJU-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.24
Rot. Bonds6

About [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate (PubChem CID 7950853) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate
PubChem CID7950853
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CC(C)(C)C)n1
InChIInChI=1S/C18H25N5O2/c1-5-12-8-6-7-9-13(12)20-17-22-14(21-16(19)23-17)11-25-15(24)10-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyHYVPQMAKGDLKJU-UHFFFAOYSA-N
XLogP3.24
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate (CID 7950853) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate is CCc1ccccc1Nc1nc(N)nc(COC(=O)CC(C)(C)C)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate?
The InChIKey is HYVPQMAKGDLKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-12-8-6-7-9-13(12)20-17-22-14(21-16(19)23-17)11-25-15(24)10-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate has a molecular weight of 343.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate is sourced from PubChem (CID 7950853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).