1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C21H20ClFN6O2 — CID 16832665

IUPAC1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H20ClFN6O2/c1-13(30)14-3-2-4-15(11-14)24-19-26-20(25-16-5-6-18(23)17(22)12-16)28-21(27-19)29-7-9-31-10-8-29/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,27,28)
InChIKeyMCFMPYWBLOBKSF-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.19
Rot. Bonds6

About 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 16832665) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID16832665
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H20ClFN6O2/c1-13(30)14-3-2-4-15(11-14)24-19-26-20(25-16-5-6-18(23)17(22)12-16)28-21(27-19)29-7-9-31-10-8-29/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,27,28)
InChIKeyMCFMPYWBLOBKSF-UHFFFAOYSA-N
XLogP4.19
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 16832665) is 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is MCFMPYWBLOBKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-13(30)14-3-2-4-15(11-14)24-19-26-20(25-16-5-6-18(23)17(22)12-16)28-21(27-19)29-7-9-31-10-8-29/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 442.88 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 16832665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).