2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol

C21H22F2N4O2 — CID 118986952

IUPAC2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(F)c(C(C)(C)O)c2)n1
InChIInChI=1S/C21H22F2N4O2/c1-21(2,28)16-12-14(6-9-17(16)23)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(22)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27)
InChIKeyXDKHQANBEJFEDY-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.71
Rot. Bonds7

About 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol

2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol (PubChem CID 118986952) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
PubChem CID118986952
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(F)c(C(C)(C)O)c2)n1
InChIInChI=1S/C21H22F2N4O2/c1-21(2,28)16-12-14(6-9-17(16)23)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(22)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27)
InChIKeyXDKHQANBEJFEDY-UHFFFAOYSA-N
XLogP3.71
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol (CID 118986952) is 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol is COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(F)c(C(C)(C)O)c2)n1.
What is the InChIKey of 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The InChIKey is XDKHQANBEJFEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-21(2,28)16-12-14(6-9-17(16)23)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(22)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27).
What are the key properties of 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol has a molecular weight of 400.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol is sourced from PubChem (CID 118986952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).