2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine

C18H18FN5O — CID 139893765

IUPAC2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C2(F)CC=CC2)n1)c1cc2ccccc2o1
InChIInChI=1S/C18H18FN5O/c1-11(14-10-12-6-2-3-7-13(12)25-14)21-17-23-15(22-16(20)24-17)18(19)8-4-5-9-18/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22,23,24)
InChIKeyCTSPWOPCTXFMFI-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.89
Rot. Bonds4

About 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine

2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 139893765) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID139893765
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C2(F)CC=CC2)n1)c1cc2ccccc2o1
InChIInChI=1S/C18H18FN5O/c1-11(14-10-12-6-2-3-7-13(12)25-14)21-17-23-15(22-16(20)24-17)18(19)8-4-5-9-18/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22,23,24)
InChIKeyCTSPWOPCTXFMFI-UHFFFAOYSA-N
XLogP3.89
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine (CID 139893765) is 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(N)nc(C2(F)CC=CC2)n1)c1cc2ccccc2o1.
What is the InChIKey of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CTSPWOPCTXFMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11(14-10-12-6-2-3-7-13(12)25-14)21-17-23-15(22-16(20)24-17)18(19)8-4-5-9-18/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 339.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(1-fluorocyclopent-3-en-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139893765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).