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

C21H21ClF2N4O2 — CID 72946872

IUPAC2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILES[2H]C([2H])([18F])Oc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIInChI=1S/C21H21ClF2N4O2/c1-21(2,29)16-11-14(5-8-17(16)22)18-26-19(28-20(27-18)30-12-23)25-10-9-13-3-6-15(24)7-4-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,25,26,27,28)/i12D2,23-1
InChIKeySKEDRVPSLUBJPX-UILGOGONSA-N
MW435.89 g/mol
LogP4.52
Rot. Bonds8

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

2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol (PubChem CID 72946872) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
PubChem CID72946872
Molecular FormulaC21H21ClF2N4O2
Molecular Weight435.89 g/mol
Exact Mass435.15
IUPAC Name2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILES[2H]C([2H])([18F])Oc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIInChI=1S/C21H21ClF2N4O2/c1-21(2,29)16-11-14(5-8-17(16)22)18-26-19(28-20(27-18)30-12-23)25-10-9-13-3-6-15(24)7-4-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,25,26,27,28)/i12D2,23-1
InChIKeySKEDRVPSLUBJPX-UILGOGONSA-N
XLogP4.52
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol (CID 72946872) is 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol is [2H]C([2H])([18F])Oc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1.
What is the InChIKey of 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The InChIKey is SKEDRVPSLUBJPX-UILGOGONSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c1-21(2,29)16-11-14(5-8-17(16)22)18-26-19(28-20(27-18)30-12-23)25-10-9-13-3-6-15(24)7-4-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,25,26,27,28)/i12D2,23-1.
What are the key properties of 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol has a molecular weight of 435.89 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol is sourced from PubChem (CID 72946872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).