6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one

C24H24FN5O3 — CID 11744429

IUPAC6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3ccnc(Nc4cccc(F)c4)n3)cc2N1CCN1CCOCC1
InChIInChI=1S/C24H24FN5O3/c25-18-2-1-3-19(15-18)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-33-22)9-8-29-10-12-32-13-11-29/h1-7,14-15H,8-13,16H2,(H,26,27,28)
InChIKeyONNRDAGCXZBNPQ-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.08
Rot. Bonds6

About 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one

6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 11744429) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
PubChem CID11744429
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3ccnc(Nc4cccc(F)c4)n3)cc2N1CCN1CCOCC1
InChIInChI=1S/C24H24FN5O3/c25-18-2-1-3-19(15-18)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-33-22)9-8-29-10-12-32-13-11-29/h1-7,14-15H,8-13,16H2,(H,26,27,28)
InChIKeyONNRDAGCXZBNPQ-UHFFFAOYSA-N
XLogP3.08
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one (CID 11744429) is 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3ccnc(Nc4cccc(F)c4)n3)cc2N1CCN1CCOCC1.
What is the InChIKey of 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is ONNRDAGCXZBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-18-2-1-3-19(15-18)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-33-22)9-8-29-10-12-32-13-11-29/h1-7,14-15H,8-13,16H2,(H,26,27,28).
What are the key properties of 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 449.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 11744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).