2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine

C15H17FN6O — CID 90175535

IUPAC2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
SMILESC#CCNc1nc(NCCC)nc(NOc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN6O/c1-3-9-17-13-19-14(18-10-4-2)21-15(20-13)22-23-12-7-5-11(16)6-8-12/h1,5-8H,4,9-10H2,2H3,(H3,17,18,19,20,21,22)
InChIKeyAXJDEWXCRGTGQY-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.28
Rot. Bonds8

About 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine

2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 90175535) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
PubChem CID90175535
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
SMILESC#CCNc1nc(NCCC)nc(NOc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN6O/c1-3-9-17-13-19-14(18-10-4-2)21-15(20-13)22-23-12-7-5-11(16)6-8-12/h1,5-8H,4,9-10H2,2H3,(H3,17,18,19,20,21,22)
InChIKeyAXJDEWXCRGTGQY-UHFFFAOYSA-N
XLogP2.28
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine (CID 90175535) is 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine is C#CCNc1nc(NCCC)nc(NOc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is AXJDEWXCRGTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O/c1-3-9-17-13-19-14(18-10-4-2)21-15(20-13)22-23-12-7-5-11(16)6-8-12/h1,5-8H,4,9-10H2,2H3,(H3,17,18,19,20,21,22).
What are the key properties of 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 316.34 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenoxy)-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90175535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).