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

C19H26N6O4S — CID 16605346

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C19H26N6O4S/c1-3-13-6-4-5-7-15(13)21-19-23-16(22-18(20)24-19)12-29-17(26)14-8-10-25(11-9-14)30(2,27)28/h4-7,14H,3,8-12H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyPINLVRHYPJLMDW-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.47
Rot. Bonds7

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

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16605346) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16605346
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C19H26N6O4S/c1-3-13-6-4-5-7-15(13)21-19-23-16(22-18(20)24-19)12-29-17(26)14-8-10-25(11-9-14)30(2,27)28/h4-7,14H,3,8-12H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyPINLVRHYPJLMDW-UHFFFAOYSA-N
XLogP1.47
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate (CID 16605346) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate is CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is PINLVRHYPJLMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-3-13-6-4-5-7-15(13)21-19-23-16(22-18(20)24-19)12-29-17(26)14-8-10-25(11-9-14)30(2,27)28/h4-7,14H,3,8-12H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16605346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).