5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one

C25H23FN6O3 — CID 72945645

IUPAC5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3ccnc4c3OCC(C)(C)N4)cn2)c1=O
InChIInChI=1S/C25H23FN6O3/c1-25(2)14-34-21-20(10-11-27-22(21)31-25)35-17-8-9-19(28-12-17)18-13-29-24(32(3)23(18)33)30-16-6-4-15(26)5-7-16/h4-13H,14H2,1-3H3,(H,27,31)(H,29,30)
InChIKeySIULNZPSBTZEPG-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.50
Rot. Bonds5

About 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one

5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one (PubChem CID 72945645) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
PubChem CID72945645
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3ccnc4c3OCC(C)(C)N4)cn2)c1=O
InChIInChI=1S/C25H23FN6O3/c1-25(2)14-34-21-20(10-11-27-22(21)31-25)35-17-8-9-19(28-12-17)18-13-29-24(32(3)23(18)33)30-16-6-4-15(26)5-7-16/h4-13H,14H2,1-3H3,(H,27,31)(H,29,30)
InChIKeySIULNZPSBTZEPG-UHFFFAOYSA-N
XLogP4.50
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The IUPAC name of 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one (CID 72945645) is 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one is Cn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3ccnc4c3OCC(C)(C)N4)cn2)c1=O.
What is the InChIKey of 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The InChIKey is SIULNZPSBTZEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-25(2)14-34-21-20(10-11-27-22(21)31-25)35-17-8-9-19(28-12-17)18-13-29-24(32(3)23(18)33)30-16-6-4-15(26)5-7-16/h4-13H,14H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one has a molecular weight of 474.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one is sourced from PubChem (CID 72945645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).