tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate

C12H20ClN5O3 — CID 114518281

IUPACtert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
SMILESCCOc1nc(Cl)nc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20ClN5O3/c1-5-20-10-17-8(13)16-9(18-10)14-6-7-15-11(19)21-12(2,3)4/h5-7H2,1-4H3,(H,15,19)(H,14,16,17,18)
InChIKeyZRMAMPBQLAKPAO-UHFFFAOYSA-N
MW317.78 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate (PubChem CID 114518281) has the molecular formula C12H20ClN5O3 and a molecular weight of 317.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
PubChem CID114518281
Molecular FormulaC12H20ClN5O3
Molecular Weight317.78 g/mol
Exact Mass317.13
IUPAC Nametert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
SMILESCCOc1nc(Cl)nc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20ClN5O3/c1-5-20-10-17-8(13)16-9(18-10)14-6-7-15-11(19)21-12(2,3)4/h5-7H2,1-4H3,(H,15,19)(H,14,16,17,18)
InChIKeyZRMAMPBQLAKPAO-UHFFFAOYSA-N
XLogP1.86
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-ethoxy-N-propyl-1,3,5-triazin-2-amine
CID 62858534
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62858233
ethyl 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62858556
4-chloro-N-(2-chloroethyl)-6-ethoxy-1,3,5-triazin-2-amine
CID 14027402
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N,N-dimethylacetamide
CID 62857041
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N-(2-methoxyethyl)acetamide
CID 113405709
N-[2-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide
CID 80788350
N-[2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide
CID 80787373
4-chloro-6-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-1,3,5-triazin-2-amine
CID 114156897
4-chloro-6-ethoxy-N-(2-methyl-2-methylsulfonylpropyl)-1,3,5-triazin-2-amine
CID 79555926
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate (CID 114518281) is tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate is CCOc1nc(Cl)nc(NCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
The InChIKey is ZRMAMPBQLAKPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O3/c1-5-20-10-17-8(13)16-9(18-10)14-6-7-15-11(19)21-12(2,3)4/h5-7H2,1-4H3,(H,15,19)(H,14,16,17,18).
What are the key properties of tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate has a molecular weight of 317.78 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 114518281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).