4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C11H18ClN5O — CID 106405794

IUPAC4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESC=CCCOCCNc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C11H18ClN5O/c1-4-5-7-18-8-6-13-10-14-9(12)15-11(16-10)17(2)3/h4H,1,5-8H2,2-3H3,(H,13,14,15,16)
InChIKeyPXFISKUBNPQNMY-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.60
Rot. Bonds8

About 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 106405794) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID106405794
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESC=CCCOCCNc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C11H18ClN5O/c1-4-5-7-18-8-6-13-10-14-9(12)15-11(16-10)17(2)3/h4H,1,5-8H2,2-3H3,(H,13,14,15,16)
InChIKeyPXFISKUBNPQNMY-UHFFFAOYSA-N
XLogP1.60
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 106405794) is 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is C=CCCOCCNc1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PXFISKUBNPQNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-4-5-7-18-8-6-13-10-14-9(12)15-11(16-10)17(2)3/h4H,1,5-8H2,2-3H3,(H,13,14,15,16).
What are the key properties of 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 271.75 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-but-3-enoxyethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 106405794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).