ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate

C16H25BrN6O2 — CID 54416370

IUPACethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
SMILESCCOC(=O)C=Nc1nc(Br)nc(NC2CC(C)(C)NC(C)(C)C2)n1
InChIInChI=1S/C16H25BrN6O2/c1-6-25-11(24)9-18-13-20-12(17)21-14(22-13)19-10-7-15(2,3)23-16(4,5)8-10/h9-10,23H,6-8H2,1-5H3,(H,19,20,21,22)
InChIKeyVXSMEPXCHWZYLN-UHFFFAOYSA-N
MW413.32 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate

ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate (PubChem CID 54416370) has the molecular formula C16H25BrN6O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
PubChem CID54416370
Molecular FormulaC16H25BrN6O2
Molecular Weight413.32 g/mol
Exact Mass412.12
IUPAC Nameethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
SMILESCCOC(=O)C=Nc1nc(Br)nc(NC2CC(C)(C)NC(C)(C)C2)n1
InChIInChI=1S/C16H25BrN6O2/c1-6-25-11(24)9-18-13-20-12(17)21-14(22-13)19-10-7-15(2,3)23-16(4,5)8-10/h9-10,23H,6-8H2,1-5H3,(H,19,20,21,22)
InChIKeyVXSMEPXCHWZYLN-UHFFFAOYSA-N
XLogP2.62
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[[4-[[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]amino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]imino]acetate
CID 20526073
ethyl (Z)-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoate
CID 5371382
1-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl 2-[[4-[[2-oxo-2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethoxy]ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]acetate
CID 67945123
6-[ethoxy-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphosphoryl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 88792557
ethyl N-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]carbamate
CID 134123349
ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate
CID 11374869
ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate
CID 173377549
4-chloro-5,6-dimethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
CID 82461001
2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 15066137
ethyl 5-methyl-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24623774
4-chloro-6-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazin-2-amine
CID 139072887
2-methyl-6-propoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 82453995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The IUPAC name of ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate (CID 54416370) is ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate.
What is the SMILES notation for ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The canonical SMILES for ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate is CCOC(=O)C=Nc1nc(Br)nc(NC2CC(C)(C)NC(C)(C)C2)n1.
What is the InChIKey of ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The InChIKey is VXSMEPXCHWZYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN6O2/c1-6-25-11(24)9-18-13-20-12(17)21-14(22-13)19-10-7-15(2,3)23-16(4,5)8-10/h9-10,23H,6-8H2,1-5H3,(H,19,20,21,22).
What are the key properties of ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate has a molecular weight of 413.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-bromo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate is sourced from PubChem (CID 54416370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).