6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine

C11H20ClN5O2S — CID 62863799

IUPAC6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Cl)nc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C11H20ClN5O2S/c1-4-17(5-2)11-15-9(12)14-10(16-11)13-7-6-8-20(3,18)19/h4-8H2,1-3H3,(H,13,14,15,16)
InChIKeySNTJMKUQCINPIS-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.22
Rot. Bonds8

About 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 62863799) has the molecular formula C11H20ClN5O2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID62863799
Molecular FormulaC11H20ClN5O2S
Molecular Weight321.83 g/mol
Exact Mass321.10
IUPAC Name6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Cl)nc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C11H20ClN5O2S/c1-4-17(5-2)11-15-9(12)14-10(16-11)13-7-6-8-20(3,18)19/h4-8H2,1-3H3,(H,13,14,15,16)
InChIKeySNTJMKUQCINPIS-UHFFFAOYSA-N
XLogP1.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine (CID 62863799) is 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(Cl)nc(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SNTJMKUQCINPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN5O2S/c1-4-17(5-2)11-15-9(12)14-10(16-11)13-7-6-8-20(3,18)19/h4-8H2,1-3H3,(H,13,14,15,16).
What are the key properties of 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 321.83 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 62863799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).