4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine

C11H15ClN4O — CID 106195669

IUPAC4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine
SMILESC#CCC(CC)Nc1nc(Cl)nc(OCC)n1
InChIInChI=1S/C11H15ClN4O/c1-4-7-8(5-2)13-10-14-9(12)15-11(16-10)17-6-3/h1,8H,5-7H2,2-3H3,(H,13,14,15,16)
InChIKeyYJSKGHXVSYWWJU-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.14
Rot. Bonds6

About 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine

4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine (PubChem CID 106195669) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine
PubChem CID106195669
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine
SMILESC#CCC(CC)Nc1nc(Cl)nc(OCC)n1
InChIInChI=1S/C11H15ClN4O/c1-4-7-8(5-2)13-10-14-9(12)15-11(16-10)17-6-3/h1,8H,5-7H2,2-3H3,(H,13,14,15,16)
InChIKeyYJSKGHXVSYWWJU-UHFFFAOYSA-N
XLogP2.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine (CID 106195669) is 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine is C#CCC(CC)Nc1nc(Cl)nc(OCC)n1.
What is the InChIKey of 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine?
The InChIKey is YJSKGHXVSYWWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-4-7-8(5-2)13-10-14-9(12)15-11(16-10)17-6-3/h1,8H,5-7H2,2-3H3,(H,13,14,15,16).
What are the key properties of 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine?
4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine has a molecular weight of 254.72 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 106195669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).