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1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone

C20H23F3N4O4 — CID 152957032

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
SMILESCC(C)Oc1cc(CNc2ncc(C(=O)N3CCCOC3)cn2)cc(OC(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O4/c1-13(2)30-16-6-14(7-17(8-16)31-20(21,22)23)9-24-19-25-10-15(11-26-19)18(28)27-4-3-5-29-12-27/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,24,25,26)
InChIKeyUPVCXRNRWZFFES-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.59
Rot. Bonds7

About 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone

1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone (PubChem CID 152957032) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
PubChem CID152957032
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
SMILESCC(C)Oc1cc(CNc2ncc(C(=O)N3CCCOC3)cn2)cc(OC(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O4/c1-13(2)30-16-6-14(7-17(8-16)31-20(21,22)23)9-24-19-25-10-15(11-26-19)18(28)27-4-3-5-29-12-27/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,24,25,26)
InChIKeyUPVCXRNRWZFFES-UHFFFAOYSA-N
XLogP3.59
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
The IUPAC name of 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone (CID 152957032) is 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone is CC(C)Oc1cc(CNc2ncc(C(=O)N3CCCOC3)cn2)cc(OC(F)(F)F)c1.
What is the InChIKey of 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
The InChIKey is UPVCXRNRWZFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-13(2)30-16-6-14(7-17(8-16)31-20(21,22)23)9-24-19-25-10-15(11-26-19)18(28)27-4-3-5-29-12-27/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,24,25,26).
What are the key properties of 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone has a molecular weight of 440.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 152957032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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