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

C12H21N7 — CID 652999

IUPAC[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide
SMILESCCNc1nc(NC(C)(C)C)nc(N(C#N)CC)n1
InChIInChI=1S/C12H21N7/c1-6-14-9-15-10(18-12(3,4)5)17-11(16-9)19(7-2)8-13/h6-7H2,1-5H3,(H2,14,15,16,17,18)
InChIKeyBWOYWWCXXBHATM-UHFFFAOYSA-N
MW263.35 g/mol
LogP1.82
Rot. Bonds5

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

[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide (PubChem CID 652999) has the molecular formula C12H21N7 and a molecular weight of 263.35 g/mol. Its IUPAC name is [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide.

Molecular Properties

Compound Name[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide
PubChem CID652999
Molecular FormulaC12H21N7
Molecular Weight263.35 g/mol
Exact Mass263.19
IUPAC Name[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide
SMILESCCNc1nc(NC(C)(C)C)nc(N(C#N)CC)n1
InChIInChI=1S/C12H21N7/c1-6-14-9-15-10(18-12(3,4)5)17-11(16-9)19(7-2)8-13/h6-7H2,1-5H3,(H2,14,15,16,17,18)
InChIKeyBWOYWWCXXBHATM-UHFFFAOYSA-N
XLogP1.82
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
The IUPAC name of [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide (CID 652999) is [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide.
What is the SMILES notation for [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
The canonical SMILES for [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide is CCNc1nc(NC(C)(C)C)nc(N(C#N)CC)n1.
What is the InChIKey of [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
The InChIKey is BWOYWWCXXBHATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7/c1-6-14-9-15-10(18-12(3,4)5)17-11(16-9)19(7-2)8-13/h6-7H2,1-5H3,(H2,14,15,16,17,18).
What are the key properties of [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide has a molecular weight of 263.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-ethylcyanamide is sourced from PubChem (CID 652999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).