N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine

C8H9ClN4O — CID 114417966

IUPACN-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine
SMILESC#CC(C)Nc1nc(Cl)nc(OC)n1
InChIInChI=1S/C8H9ClN4O/c1-4-5(2)10-7-11-6(9)12-8(13-7)14-3/h1,5H,2-3H3,(H,10,11,12,13)
InChIKeyVVMZVLBLIKBSSQ-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.97
Rot. Bonds3

About N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine

N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 114417966) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine
PubChem CID114417966
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC NameN-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine
SMILESC#CC(C)Nc1nc(Cl)nc(OC)n1
InChIInChI=1S/C8H9ClN4O/c1-4-5(2)10-7-11-6(9)12-8(13-7)14-3/h1,5H,2-3H3,(H,10,11,12,13)
InChIKeyVVMZVLBLIKBSSQ-UHFFFAOYSA-N
XLogP0.97
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.97
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 N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine (CID 114417966) is N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine is C#CC(C)Nc1nc(Cl)nc(OC)n1.
What is the InChIKey of N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is VVMZVLBLIKBSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-4-5(2)10-7-11-6(9)12-8(13-7)14-3/h1,5H,2-3H3,(H,10,11,12,13).
What are the key properties of N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine?
N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 212.64 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 114417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).