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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Launch Full Analysis

Related Compounds

4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile
CID 62858975
4-chloro-6-methoxy-N-pentan-2-yl-1,3,5-triazin-2-amine
CID 62859139
4-chloro-6-methoxy-N-(1-methoxy-3-methylbutan-2-yl)-1,3,5-triazin-2-amine
CID 65048061
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62857824
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-methylpentan-1-ol
CID 106350623
3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 62858823
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106159136
4,6-dimethoxy-N-pent-4-yn-2-yl-1,3,5-triazin-2-amine
CID 115658924
N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-N',2-dimethylpropane-1,3-diamine
CID 115303010
4-chloro-N-[1-(3-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 62857670
4-chloro-N-(1-imidazol-1-ylpropan-2-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62859672
4-chloro-6-methoxy-N-(2-piperidin-1-ylpropyl)-1,3,5-triazin-2-amine
CID 62859494

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).