2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid

C14H26N6O2 — CID 122051300

IUPAC2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1nc(NCC)nc(NC(C)(C)C)n1
InChIInChI=1S/C14H26N6O2/c1-6-8-20(9-10(21)22)13-17-11(15-7-2)16-12(18-13)19-14(3,4)5/h6-9H2,1-5H3,(H,21,22)(H2,15,16,17,18,19)
InChIKeyMKGHDHYSKJQLRP-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.81
Rot. Bonds8

About 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid

2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid (PubChem CID 122051300) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid
PubChem CID122051300
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1nc(NCC)nc(NC(C)(C)C)n1
InChIInChI=1S/C14H26N6O2/c1-6-8-20(9-10(21)22)13-17-11(15-7-2)16-12(18-13)19-14(3,4)5/h6-9H2,1-5H3,(H,21,22)(H2,15,16,17,18,19)
InChIKeyMKGHDHYSKJQLRP-UHFFFAOYSA-N
XLogP1.81
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid?
The IUPAC name of 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid (CID 122051300) is 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid?
The canonical SMILES for 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid is CCCN(CC(=O)O)c1nc(NCC)nc(NC(C)(C)C)n1.
What is the InChIKey of 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid?
The InChIKey is MKGHDHYSKJQLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2/c1-6-8-20(9-10(21)22)13-17-11(15-7-2)16-12(18-13)19-14(3,4)5/h6-9H2,1-5H3,(H,21,22)(H2,15,16,17,18,19).
What are the key properties of 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid?
2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid has a molecular weight of 310.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]acetic acid is sourced from PubChem (CID 122051300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).