[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide

C7H9ClN6 — CID 1120153

IUPAC[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCCNc1nc(Cl)nc(N(C)C#N)n1
InChIInChI=1S/C7H9ClN6/c1-3-10-6-11-5(8)12-7(13-6)14(2)4-9/h3H2,1-2H3,(H,10,11,12,13)
InChIKeyZBBXPNLZBIOPSS-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.87
Rot. Bonds3

About [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide

[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (PubChem CID 1120153) has the molecular formula C7H9ClN6 and a molecular weight of 212.64 g/mol. Its IUPAC name is [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
PubChem CID1120153
Molecular FormulaC7H9ClN6
Molecular Weight212.64 g/mol
Exact Mass212.06
IUPAC Name[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCCNc1nc(Cl)nc(N(C)C#N)n1
InChIInChI=1S/C7H9ClN6/c1-3-10-6-11-5(8)12-7(13-6)14(2)4-9/h3H2,1-2H3,(H,10,11,12,13)
InChIKeyZBBXPNLZBIOPSS-UHFFFAOYSA-N
XLogP0.87
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
Simazine
CID 5216
Terbuthylazine
CID 22206
Atrazine
CID 2256
Propazine
CID 4937
Deisopropylatrazine
CID 13878
Deethylatrazine
CID 22563
Sebuthylazine
CID 23712
Trietazine
CID 15951
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
Heptazine
CID 15950

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (CID 1120153) is [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is CCNc1nc(Cl)nc(N(C)C#N)n1.
What is the InChIKey of [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The InChIKey is ZBBXPNLZBIOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN6/c1-3-10-6-11-5(8)12-7(13-6)14(2)4-9/h3H2,1-2H3,(H,10,11,12,13).
What are the key properties of [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide has a molecular weight of 212.64 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is sourced from PubChem (CID 1120153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).