5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione

C25H23FN8O5 — CID 153190374

IUPAC5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESC[C@@H]1CN(c2c(CC3C(=O)NC(=O)NC3=O)cc3c(-n4cc(-c5ccncn5)cn4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C25H23FN8O5/c1-12-8-33(9-13(2)38-12)20-14(6-17-23(35)30-25(37)31-24(17)36)5-16-21(19(20)26)39-32-22(16)34-10-15(7-29-34)18-3-4-27-11-28-18/h3-5,7,10-13,17H,6,8-9H2,1-2H3,(H2,30,31,35,36,37)/t12-,13+
InChIKeyWHXVKHZLPKNUHD-BETUJISGSA-N
MW534.51 g/mol
LogP1.75
Rot. Bonds5

About 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione

5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 153190374) has the molecular formula C25H23FN8O5 and a molecular weight of 534.51 g/mol. Its IUPAC name is 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID153190374
Molecular FormulaC25H23FN8O5
Molecular Weight534.51 g/mol
Exact Mass534.18
IUPAC Name5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESC[C@@H]1CN(c2c(CC3C(=O)NC(=O)NC3=O)cc3c(-n4cc(-c5ccncn5)cn4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C25H23FN8O5/c1-12-8-33(9-13(2)38-12)20-14(6-17-23(35)30-25(37)31-24(17)36)5-16-21(19(20)26)39-32-22(16)34-10-15(7-29-34)18-3-4-27-11-28-18/h3-5,7,10-13,17H,6,8-9H2,1-2H3,(H2,30,31,35,36,37)/t12-,13+
InChIKeyWHXVKHZLPKNUHD-BETUJISGSA-N
XLogP1.75
TPSA157.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 153190374) is 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione is C[C@@H]1CN(c2c(CC3C(=O)NC(=O)NC3=O)cc3c(-n4cc(-c5ccncn5)cn4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is WHXVKHZLPKNUHD-BETUJISGSA-N. The full InChI is InChI=1S/C25H23FN8O5/c1-12-8-33(9-13(2)38-12)20-14(6-17-23(35)30-25(37)31-24(17)36)5-16-21(19(20)26)39-32-22(16)34-10-15(7-29-34)18-3-4-27-11-28-18/h3-5,7,10-13,17H,6,8-9H2,1-2H3,(H2,30,31,35,36,37)/t12-,13+.
What are the key properties of 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione?
5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 534.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(4-pyrimidin-4-ylpyrazol-1-yl)-1,2-benzoxazol-5-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 153190374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).