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

C12H22N6O2 — CID 62012314

IUPACmethyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H22N6O2/c1-17(2)12-15-9(14-11(13)16-12)8-18(3)7-5-6-10(19)20-4/h5-8H2,1-4H3,(H2,13,14,15,16)
InChIKeyJZKRHJORGYTYCU-UHFFFAOYSA-N
MW282.35 g/mol
LogP-0.10
Rot. Bonds7

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

methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate (PubChem CID 62012314) has the molecular formula C12H22N6O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate
PubChem CID62012314
Molecular FormulaC12H22N6O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Namemethyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H22N6O2/c1-17(2)12-15-9(14-11(13)16-12)8-18(3)7-5-6-10(19)20-4/h5-8H2,1-4H3,(H2,13,14,15,16)
InChIKeyJZKRHJORGYTYCU-UHFFFAOYSA-N
XLogP-0.10
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate (CID 62012314) is methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1nc(N)nc(N(C)C)n1.
What is the InChIKey of methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate?
The InChIKey is JZKRHJORGYTYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2/c1-17(2)12-15-9(14-11(13)16-12)8-18(3)7-5-6-10(19)20-4/h5-8H2,1-4H3,(H2,13,14,15,16).
What are the key properties of methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate?
methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate has a molecular weight of 282.35 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate is sourced from PubChem (CID 62012314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).