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

C13H23N7 — CID 3128115

IUPAC[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide
SMILESCCN(C#N)c1nc(NC(C)C)nc(NC(C)(C)C)n1
InChIInChI=1S/C13H23N7/c1-7-20(8-14)12-17-10(15-9(2)3)16-11(18-12)19-13(4,5)6/h9H,7H2,1-6H3,(H2,15,16,17,18,19)
InChIKeyWTNFWUQCPXKQJY-UHFFFAOYSA-N
MW277.38 g/mol
LogP2.21
Rot. Bonds5

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

[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide (PubChem CID 3128115) has the molecular formula C13H23N7 and a molecular weight of 277.38 g/mol. Its IUPAC name is [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide.

Molecular Properties

Compound Name[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide
PubChem CID3128115
Molecular FormulaC13H23N7
Molecular Weight277.38 g/mol
Exact Mass277.20
IUPAC Name[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide
SMILESCCN(C#N)c1nc(NC(C)C)nc(NC(C)(C)C)n1
InChIInChI=1S/C13H23N7/c1-7-20(8-14)12-17-10(15-9(2)3)16-11(18-12)19-13(4,5)6/h9H,7H2,1-6H3,(H2,15,16,17,18,19)
InChIKeyWTNFWUQCPXKQJY-UHFFFAOYSA-N
XLogP2.21
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.21
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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Related Compounds

Cyanazine
CID 30773
Terbuthylazine
CID 22206
Atrazine
CID 2256
Prometon
CID 4928
Propazine
CID 4937
Deethylatrazine
CID 22563
Atraton
CID 15359
Terbumeton
CID 36584
Procyazine
CID 36274
Sebuthylazine
CID 23712
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-methyl-N4-(1-methylethyl)-
CID 18153
N-(4,6-Bis((1-methylethyl)amino)-1,3,5-triazin-2-yl)-N-methylcyanamide
CID 49968

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
The IUPAC name of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide (CID 3128115) is [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide.
What is the SMILES notation for [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
The canonical SMILES for [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide is CCN(C#N)c1nc(NC(C)C)nc(NC(C)(C)C)n1.
What is the InChIKey of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
The InChIKey is WTNFWUQCPXKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7/c1-7-20(8-14)12-17-10(15-9(2)3)16-11(18-12)19-13(4,5)6/h9H,7H2,1-6H3,(H2,15,16,17,18,19).
What are the key properties of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide?
[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide has a molecular weight of 277.38 g/mol, XLogP of 2.21, 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-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylcyanamide is sourced from PubChem (CID 3128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).