ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C15H12ClFN4O3 — CID 20947933

IUPACethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(Nc3ccc(F)cc3Cl)c12
InChIInChI=1S/C15H12ClFN4O3/c1-3-23-15(22)12-11-13(18-7(2)19-14(11)24-21-12)20-10-5-4-8(17)6-9(10)16/h4-6H,3H2,1-2H3,(H,18,19,20)
InChIKeyUYQSAFXHOXBZTD-UHFFFAOYSA-N
MW350.74 g/mol
LogP3.64
Rot. Bonds4

About ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947933) has the molecular formula C15H12ClFN4O3 and a molecular weight of 350.74 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947933
Molecular FormulaC15H12ClFN4O3
Molecular Weight350.74 g/mol
Exact Mass350.06
IUPAC Nameethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(Nc3ccc(F)cc3Cl)c12
InChIInChI=1S/C15H12ClFN4O3/c1-3-23-15(22)12-11-13(18-7(2)19-14(11)24-21-12)20-10-5-4-8(17)6-9(10)16/h4-6H,3H2,1-2H3,(H,18,19,20)
InChIKeyUYQSAFXHOXBZTD-UHFFFAOYSA-N
XLogP3.64
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-ethylanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947944
N-(2-chloro-4-fluorophenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 80918517
ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340250
N-(2-chloro-4-fluorophenyl)-2-[(6-methyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)oxy]acetamide
CID 53107781
ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340231
ethyl 4-(2-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340158
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
ethyl 4-(2-ethylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340159
ethyl 3-(5-fluoro-2-methylanilino)quinoxaline-2-carboxylate
CID 50764877
ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
CID 10199999
ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate
CID 170871923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947933) is ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2nc(C)nc(Nc3ccc(F)cc3Cl)c12.
What is the InChIKey of ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is UYQSAFXHOXBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3/c1-3-23-15(22)12-11-13(18-7(2)19-14(11)24-21-12)20-10-5-4-8(17)6-9(10)16/h4-6H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(2-chloro-4-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 350.74 g/mol, XLogP of 3.64, 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)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).