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

C21H20F3N7O2 — CID 59507832

IUPAC5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3CCOc4ccccc43)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N7O2/c22-21(23,24)18-13(12-26-19(25)29-18)14-11-17(28-20(27-14)30-5-8-32-9-6-30)31-7-10-33-16-4-2-1-3-15(16)31/h1-4,11-12H,5-10H2,(H2,25,26,29)
InChIKeyJTAHTRNZZWAWMT-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.90
Rot. Bonds3

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

5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 59507832) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID59507832
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3CCOc4ccccc43)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N7O2/c22-21(23,24)18-13(12-26-19(25)29-18)14-11-17(28-20(27-14)30-5-8-32-9-6-30)31-7-10-33-16-4-2-1-3-15(16)31/h1-4,11-12H,5-10H2,(H2,25,26,29)
InChIKeyJTAHTRNZZWAWMT-UHFFFAOYSA-N
XLogP2.90
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)pyrimidin-2-amine?
The IUPAC name of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 59507832) is 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-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)pyrimidin-2-amine?
The canonical SMILES for 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine is Nc1ncc(-c2cc(N3CCOc4ccccc43)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JTAHTRNZZWAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c22-21(23,24)18-13(12-26-19(25)29-18)14-11-17(28-20(27-14)30-5-8-32-9-6-30)31-7-10-33-16-4-2-1-3-15(16)31/h1-4,11-12H,5-10H2,(H2,25,26,29).
What are the key properties of 5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 459.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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)pyrimidin-2-amine is sourced from PubChem (CID 59507832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).