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

C14H10ClFN4O3 — CID 46340118

IUPACethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3ccc(F)cc3Cl)c12
InChIInChI=1S/C14H10ClFN4O3/c1-2-22-14(21)11-10-12(17-6-18-13(10)23-20-11)19-9-4-3-7(16)5-8(9)15/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyOVIYSCYSIQCPDU-UHFFFAOYSA-N
MW336.71 g/mol
LogP3.33
Rot. Bonds4

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

ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46340118) has the molecular formula C14H10ClFN4O3 and a molecular weight of 336.71 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46340118
Molecular FormulaC14H10ClFN4O3
Molecular Weight336.71 g/mol
Exact Mass336.04
IUPAC Nameethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3ccc(F)cc3Cl)c12
InChIInChI=1S/C14H10ClFN4O3/c1-2-22-14(21)11-10-12(17-6-18-13(10)23-20-11)19-9-4-3-7(16)5-8(9)15/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyOVIYSCYSIQCPDU-UHFFFAOYSA-N
XLogP3.33
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46340118) is ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(Nc3ccc(F)cc3Cl)c12.
What is the InChIKey of ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is OVIYSCYSIQCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O3/c1-2-22-14(21)11-10-12(17-6-18-13(10)23-20-11)19-9-4-3-7(16)5-8(9)15/h3-6H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 336.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46340118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).