5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C22H21F3N6O2 — CID 59507871

IUPAC5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOc4ccccc43)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)15-11-19(26)27-13-14(15)16-12-20(29-21(28-16)30-5-8-32-9-6-30)31-7-10-33-18-4-2-1-3-17(18)31/h1-4,11-13H,5-10H2,(H2,26,27)
InChIKeyAUTMFSHJIPTCCP-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.51
Rot. Bonds3

About 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 59507871) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID59507871
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOc4ccccc43)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)15-11-19(26)27-13-14(15)16-12-20(29-21(28-16)30-5-8-32-9-6-30)31-7-10-33-18-4-2-1-3-17(18)31/h1-4,11-13H,5-10H2,(H2,26,27)
InChIKeyAUTMFSHJIPTCCP-UHFFFAOYSA-N
XLogP3.51
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 59507871) is 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is Nc1cc(C(F)(F)F)c(-c2cc(N3CCOc4ccccc43)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is AUTMFSHJIPTCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)15-11-19(26)27-13-14(15)16-12-20(29-21(28-16)30-5-8-32-9-6-30)31-7-10-33-18-4-2-1-3-17(18)31/h1-4,11-13H,5-10H2,(H2,26,27).
What are the key properties of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 458.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 59507871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).