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

C18H20N6O3S — CID 8783790

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)Cn2c(C)csc2=O)n1
InChIInChI=1S/C18H20N6O3S/c1-3-12-6-4-5-7-13(12)20-17-22-14(21-16(19)23-17)9-27-15(25)8-24-11(2)10-28-18(24)26/h4-7,10H,3,8-9H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyJBNXPFFREYUWMK-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.03
Rot. Bonds7

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

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 8783790) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID8783790
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)Cn2c(C)csc2=O)n1
InChIInChI=1S/C18H20N6O3S/c1-3-12-6-4-5-7-13(12)20-17-22-14(21-16(19)23-17)9-27-15(25)8-24-11(2)10-28-18(24)26/h4-7,10H,3,8-9H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyJBNXPFFREYUWMK-UHFFFAOYSA-N
XLogP2.03
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 8783790) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is CCc1ccccc1Nc1nc(N)nc(COC(=O)Cn2c(C)csc2=O)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is JBNXPFFREYUWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-12-6-4-5-7-13(12)20-17-22-14(21-16(19)23-17)9-27-15(25)8-24-11(2)10-28-18(24)26/h4-7,10H,3,8-9H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 400.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 8783790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).