dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C26H22N4O5 — CID 168634606

IUPACdimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccnc4c(-c5ccccc5)cnn34)c2)COC1
InChIInChI=1S/C26H22N4O5/c1-33-25(31)21-15-35-16-29(23(21)26(32)34-2)19-10-6-9-18(13-19)22-11-12-27-24-20(14-28-30(22)24)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyKNGRBAIIUHJFDP-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.46
Rot. Bonds5

About dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634606) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634606
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Namedimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccnc4c(-c5ccccc5)cnn34)c2)COC1
InChIInChI=1S/C26H22N4O5/c1-33-25(31)21-15-35-16-29(23(21)26(32)34-2)19-10-6-9-18(13-19)22-11-12-27-24-20(14-28-30(22)24)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyKNGRBAIIUHJFDP-UHFFFAOYSA-N
XLogP3.46
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634606) is dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccnc4c(-c5ccccc5)cnn34)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is KNGRBAIIUHJFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-33-25(31)21-15-35-16-29(23(21)26(32)34-2)19-10-6-9-18(13-19)22-11-12-27-24-20(14-28-30(22)24)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3.
What are the key properties of dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 470.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).