2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid

C19H20BrF3N4O6 — CID 67176045

IUPAC2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCCOc1nc(CN2CCOCC2)nc2oc(-c3ccc(Br)o3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19BrN4O4.C2HF3O2/c1-2-7-24-16-14-17(26-15(21-14)11-3-4-12(18)25-11)20-13(19-16)10-22-5-8-23-9-6-22;3-2(4,5)1(6)7/h3-4H,2,5-10H2,1H3;(H,6,7)
InChIKeyXDKZLLQPECDIEW-UHFFFAOYSA-N
MW537.29 g/mol
LogP3.89
Rot. Bonds6

About 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid

2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 67176045) has the molecular formula C19H20BrF3N4O6 and a molecular weight of 537.29 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID67176045
Molecular FormulaC19H20BrF3N4O6
Molecular Weight537.29 g/mol
Exact Mass536.05
IUPAC Name2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCCOc1nc(CN2CCOCC2)nc2oc(-c3ccc(Br)o3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19BrN4O4.C2HF3O2/c1-2-7-24-16-14-17(26-15(21-14)11-3-4-12(18)25-11)20-13(19-16)10-22-5-8-23-9-6-22;3-2(4,5)1(6)7/h3-4H,2,5-10H2,1H3;(H,6,7)
InChIKeyXDKZLLQPECDIEW-UHFFFAOYSA-N
XLogP3.89
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 67176045) is 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid is CCCOc1nc(CN2CCOCC2)nc2oc(-c3ccc(Br)o3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is XDKZLLQPECDIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O4.C2HF3O2/c1-2-7-24-16-14-17(26-15(21-14)11-3-4-12(18)25-11)20-13(19-16)10-22-5-8-23-9-6-22;3-2(4,5)1(6)7/h3-4H,2,5-10H2,1H3;(H,6,7).
What are the key properties of 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 537.29 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5-(morpholin-4-ylmethyl)-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67176045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).