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

C14H10F2N4O3 — CID 20947878

IUPACethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3cc(F)ccc3F)c12
InChIInChI=1S/C14H10F2N4O3/c1-2-22-14(21)11-10-12(17-6-18-13(10)23-20-11)19-9-5-7(15)3-4-8(9)16/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyUPHCTLHMCDWETF-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.82
Rot. Bonds4

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

ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947878) has the molecular formula C14H10F2N4O3 and a molecular weight of 320.26 g/mol. Its IUPAC name is ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947878
Molecular FormulaC14H10F2N4O3
Molecular Weight320.26 g/mol
Exact Mass320.07
IUPAC Nameethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3cc(F)ccc3F)c12
InChIInChI=1S/C14H10F2N4O3/c1-2-22-14(21)11-10-12(17-6-18-13(10)23-20-11)19-9-5-7(15)3-4-8(9)16/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyUPHCTLHMCDWETF-UHFFFAOYSA-N
XLogP2.82
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-{[(2-methoxyphenyl)methyl]amino}-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027304
Ethyl 4-{[3-(trifluoromethyl)phenyl]amino}-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027274
Ethyl 4-[(2,4-difluorophenyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 16027294
Ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 16027306
Ethyl 4-[(3-methoxy-3-oxopropyl)(phenyl)amino]-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027326
N-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16034621
Ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 16027300
Ethyl 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027308
Ethyl 4-[(3-fluoro-4-methylphenyl)amino]-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027276
Ethyl 4-[(3-methoxyphenyl)amino]-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027296
Ethyl 4-[(2-phenylethyl)amino]-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 20947898
3-methyl-N-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20924747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947878) is ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(Nc3cc(F)ccc3F)c12.
What is the InChIKey of ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is UPHCTLHMCDWETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O3/c1-2-22-14(21)11-10-12(17-6-18-13(10)23-20-11)19-9-5-7(15)3-4-8(9)16/h3-6H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 320.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-difluoroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).