[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate

C19H26N6O4S — CID 55458738

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESCN(C)c1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C19H26N6O4S/c1-24(2)19-22-16(21-18(20)23-19)13-29-17(26)14-8-7-9-15(12-14)30(27,28)25-10-5-3-4-6-11-25/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyXLHPWHPMNBEEEU-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.44
Rot. Bonds6

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 55458738) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID55458738
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESCN(C)c1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C19H26N6O4S/c1-24(2)19-22-16(21-18(20)23-19)13-29-17(26)14-8-7-9-15(12-14)30(27,28)25-10-5-3-4-6-11-25/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyXLHPWHPMNBEEEU-UHFFFAOYSA-N
XLogP1.44
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55459039
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate (CID 55458738) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate is CN(C)c1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is XLHPWHPMNBEEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-24(2)19-22-16(21-18(20)23-19)13-29-17(26)14-8-7-9-15(12-14)30(27,28)25-10-5-3-4-6-11-25/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,20,21,22,23).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 434.52 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).