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

C15H13FN4O3 — CID 20947962

IUPACethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(Nc3cccc(F)c3)c12
InChIInChI=1S/C15H13FN4O3/c1-3-22-15(21)12-11-13(17-8(2)18-14(11)23-20-12)19-10-6-4-5-9(16)7-10/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyJCMNSWHVSUTRQK-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.99
Rot. Bonds4

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

ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947962) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947962
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC Nameethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(Nc3cccc(F)c3)c12
InChIInChI=1S/C15H13FN4O3/c1-3-22-15(21)12-11-13(17-8(2)18-14(11)23-20-12)19-10-6-4-5-9(16)7-10/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyJCMNSWHVSUTRQK-UHFFFAOYSA-N
XLogP2.99
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3-methoxy-3-oxopropyl)(phenyl)amino]-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027326
Ethyl 4-[(4-chlorophenyl)amino]-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 16028737
Ethyl 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}-[1,2]oxazolo[5,4-D]pyrimidine-3-carboxylate
CID 16027308
Ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 16028736
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
Ethyl 4-{[(4-fluorophenyl)methyl]amino}-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 46349775
Ethyl 3-methyl-4-({4-[(4-methylpiperidin-1-YL)methyl]phenyl}amino)-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 46349828
Ethyl 4-[(2,3-dimethylphenyl)amino]-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 46349845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947962) is ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2nc(C)nc(Nc3cccc(F)c3)c12.
What is the InChIKey of ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is JCMNSWHVSUTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c1-3-22-15(21)12-11-13(17-8(2)18-14(11)23-20-12)19-10-6-4-5-9(16)7-10/h4-7H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 316.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoroanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).