4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C12H17N5O — CID 106795532

IUPAC4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESC#CCCOc1nc(NC)nc(N2CCCC2)n1
InChIInChI=1S/C12H17N5O/c1-3-4-9-18-12-15-10(13-2)14-11(16-12)17-7-5-6-8-17/h1H,4-9H2,2H3,(H,13,14,15,16)
InChIKeyVWCBQVGNLVTRMQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.92
Rot. Bonds5

About 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 106795532) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID106795532
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESC#CCCOc1nc(NC)nc(N2CCCC2)n1
InChIInChI=1S/C12H17N5O/c1-3-4-9-18-12-15-10(13-2)14-11(16-12)17-7-5-6-8-17/h1H,4-9H2,2H3,(H,13,14,15,16)
InChIKeyVWCBQVGNLVTRMQ-UHFFFAOYSA-N
XLogP0.92
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-ynoxy-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 106795533
N-methyl-4-pentoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80865018
3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]propan-1-ol
CID 80865821
N-methyl-4-(3-methylbutoxy)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80858158
4-hexoxy-N-methyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80842498
4-[2-[cyclopropyl(methyl)amino]ethoxy]-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 102741381
4-(azepan-1-yl)-6-propoxy-N-propyl-1,3,5-triazin-2-amine
CID 80750532
N-methyl-4-(4-methylpentan-2-yloxy)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80844224
4-(3-ethylpiperidin-1-yl)-N-methyl-6-propoxy-1,3,5-triazin-2-amine
CID 80793428
4-(furan-2-ylmethoxy)-N-methyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80844803
4-ethoxy-N-methyl-6-(4-methylazepan-1-yl)-1,3,5-triazin-2-amine
CID 80834392
N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 106598566

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 106795532) is 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is C#CCCOc1nc(NC)nc(N2CCCC2)n1.
What is the InChIKey of 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is VWCBQVGNLVTRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-3-4-9-18-12-15-10(13-2)14-11(16-12)17-7-5-6-8-17/h1H,4-9H2,2H3,(H,13,14,15,16).
What are the key properties of 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 247.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 106795532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).