ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate

C11H18ClN5O2 — CID 64574899

IUPACethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C11H18ClN5O2/c1-4-19-8(18)6-5-7-13-10-14-9(12)15-11(16-10)17(2)3/h4-7H2,1-3H3,(H,13,14,15,16)
InChIKeyNEQNEUYZWRAEHT-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.35
Rot. Bonds7

About ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate

ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate (PubChem CID 64574899) has the molecular formula C11H18ClN5O2 and a molecular weight of 287.75 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
PubChem CID64574899
Molecular FormulaC11H18ClN5O2
Molecular Weight287.75 g/mol
Exact Mass287.11
IUPAC Nameethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C11H18ClN5O2/c1-4-19-8(18)6-5-7-13-10-14-9(12)15-11(16-10)17(2)3/h4-7H2,1-3H3,(H,13,14,15,16)
InChIKeyNEQNEUYZWRAEHT-UHFFFAOYSA-N
XLogP1.35
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate with MolForge

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Related Compounds

ethyl 4-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]butanoate
CID 80915400
ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
CID 80816508
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-N-cyclopropylbutanamide
CID 79401202
6-chloro-4-N-(2-ethoxyethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62865096
ethyl 2-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 55125044
ethyl 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62858556
ethyl 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 80789784
ethyl 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]butanoate
CID 80843895
ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate
CID 64574900
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
6-chloro-2-N,2-N-dimethyl-4-N-(2-methyl-2-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
CID 79557079
3-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanamide
CID 106098081

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate (CID 64574899) is ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate is CCOC(=O)CCCNc1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate?
The InChIKey is NEQNEUYZWRAEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O2/c1-4-19-8(18)6-5-7-13-10-14-9(12)15-11(16-10)17(2)3/h4-7H2,1-3H3,(H,13,14,15,16).
What are the key properties of ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate?
ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate has a molecular weight of 287.75 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate is sourced from PubChem (CID 64574899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).