ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C14H11FN4O3 — CID 20947831

IUPACethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C14H11FN4O3/c1-2-21-14(20)11-10-12(16-7-17-13(10)22-19-11)18-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,17,18)
InChIKeyDAWMRGVOSIBLMV-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.68
Rot. Bonds4

About ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947831) has the molecular formula C14H11FN4O3 and a molecular weight of 302.27 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947831
Molecular FormulaC14H11FN4O3
Molecular Weight302.27 g/mol
Exact Mass302.08
IUPAC Nameethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C14H11FN4O3/c1-2-21-14(20)11-10-12(16-7-17-13(10)22-19-11)18-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,17,18)
InChIKeyDAWMRGVOSIBLMV-UHFFFAOYSA-N
XLogP2.68
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947831) is ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(Nc3ccc(F)cc3)c12.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is DAWMRGVOSIBLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3/c1-2-21-14(20)11-10-12(16-7-17-13(10)22-19-11)18-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 302.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).