2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C21H23F4N5O2 — CID 66727732

IUPAC2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)N=C1N
InChIInChI=1S/C21H23F4N5O2/c1-19(2)17(31)30(4)18(26)29-20(19,3)14-9-12(5-7-15(14)22)28-13-6-8-16(27-10-13)32-11-21(23,24)25/h5-10,28H,11H2,1-4H3,(H2,26,29)
InChIKeyNXPOBAAAVKDOEM-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.93
Rot. Bonds5

About 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 66727732) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID66727732
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)N=C1N
InChIInChI=1S/C21H23F4N5O2/c1-19(2)17(31)30(4)18(26)29-20(19,3)14-9-12(5-7-15(14)22)28-13-6-8-16(27-10-13)32-11-21(23,24)25/h5-10,28H,11H2,1-4H3,(H2,26,29)
InChIKeyNXPOBAAAVKDOEM-UHFFFAOYSA-N
XLogP3.93
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 66727732) is 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is NXPOBAAAVKDOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O2/c1-19(2)17(31)30(4)18(26)29-20(19,3)14-9-12(5-7-15(14)22)28-13-6-8-16(27-10-13)32-11-21(23,24)25/h5-10,28H,11H2,1-4H3,(H2,26,29).
What are the key properties of 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 453.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-fluoro-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 66727732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).