[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide

C11H17N7 — CID 778504

IUPAC[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
SMILESC=CCN(C#N)c1nc(NCC)nc(NCC)n1
InChIInChI=1S/C11H17N7/c1-4-7-18(8-12)11-16-9(13-5-2)15-10(17-11)14-6-3/h4H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyGDGMNHJDFGXBOI-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.21
Rot. Bonds7

About [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide

[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide (PubChem CID 778504) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide.

Molecular Properties

Compound Name[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
PubChem CID778504
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC Name[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
SMILESC=CCN(C#N)c1nc(NCC)nc(NCC)n1
InChIInChI=1S/C11H17N7/c1-4-7-18(8-12)11-16-9(13-5-2)15-10(17-11)14-6-3/h4H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyGDGMNHJDFGXBOI-UHFFFAOYSA-N
XLogP1.21
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N2,N2-Di-2-propen-1-yl-1,3,5-triazine-2,4,6-triamine
CID 66682
N,N'-Diallyl-6-chloro-1,3,5-triazine-2,4-diamine
CID 27306
N-Allyl-N-cyano-N',N''-bis(isopropyl)-1,3,5-triazine-2,4,6-triamine
CID 621427
4,6-Dimethoxy-N-2-propen-1-yl-1,3,5-triazin-2-amine
CID 2056933
s-Triazine, 4-amino-2-diallylamino-6-(N,N-dimethylformamidino)-
CID 9578379
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
CID 750966
Cambridge id 5304492
CID 2056339
1,3,5-Triazine-2,4,6-triamine, N,N'-di-2-propenyl-
CID 35075
4,6-Bis(ethylamino)-1,3,5-triazin-2-yl(ethyl)cyanamide
CID 778501
6-chloro-4-N-prop-2-enyl-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
CID 44725283
2,4,6-Triallylamino-sym-triazine
CID 35080
2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 10986425

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
The IUPAC name of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide (CID 778504) is [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide.
What is the SMILES notation for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
The canonical SMILES for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide is C=CCN(C#N)c1nc(NCC)nc(NCC)n1.
What is the InChIKey of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
The InChIKey is GDGMNHJDFGXBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7/c1-4-7-18(8-12)11-16-9(13-5-2)15-10(17-11)14-6-3/h4H,1,5-7H2,2-3H3,(H2,13,14,15,16,17).
What are the key properties of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide has a molecular weight of 247.31 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide is sourced from PubChem (CID 778504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).