2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine

C17H25FN6O — CID 90175607

IUPAC2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCNc1nc(NCCC)nc(N(Cc2ccc(F)cc2)OC)n1
InChIInChI=1S/C17H25FN6O/c1-4-10-19-15-21-16(20-11-5-2)23-17(22-15)24(25-3)12-13-6-8-14(18)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20,21,22,23)
InChIKeySJJMIQBVYMDJJF-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.22
Rot. Bonds10

About 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine

2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 90175607) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine
PubChem CID90175607
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCNc1nc(NCCC)nc(N(Cc2ccc(F)cc2)OC)n1
InChIInChI=1S/C17H25FN6O/c1-4-10-19-15-21-16(20-11-5-2)23-17(22-15)24(25-3)12-13-6-8-14(18)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20,21,22,23)
InChIKeySJJMIQBVYMDJJF-UHFFFAOYSA-N
XLogP3.22
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine (CID 90175607) is 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine is CCCNc1nc(NCCC)nc(N(Cc2ccc(F)cc2)OC)n1.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SJJMIQBVYMDJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-4-10-19-15-21-16(20-11-5-2)23-17(22-15)24(25-3)12-13-6-8-14(18)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 348.43 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-2-N-methoxy-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90175607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).