methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate

C15H13FN4O4 — CID 22334826

IUPACmethyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIInChI=1S/C15H13FN4O4/c1-23-15(22)10(6-21)19-13-11-12(8-2-4-9(16)5-3-8)20-24-14(11)18-7-17-13/h2-5,7,10,21H,6H2,1H3,(H,17,18,19)
InChIKeyLBHAUOPGSMGKAB-UHFFFAOYSA-N
MW332.29 g/mol
LogP1.37
Rot. Bonds5

About methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate

methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate (PubChem CID 22334826) has the molecular formula C15H13FN4O4 and a molecular weight of 332.29 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate
PubChem CID22334826
Molecular FormulaC15H13FN4O4
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIInChI=1S/C15H13FN4O4/c1-23-15(22)10(6-21)19-13-11-12(8-2-4-9(16)5-3-8)20-24-14(11)18-7-17-13/h2-5,7,10,21H,6H2,1H3,(H,17,18,19)
InChIKeyLBHAUOPGSMGKAB-UHFFFAOYSA-N
XLogP1.37
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 16023333
CID 16023333
CID 16023545
CID 16023545
CID 155519249
CID 155519249
CID 20924772
CID 20924772
CID 15987614
CID 15987614
CID 15987611
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CID 16023244
CID 16023244
CID 16023258
CID 16023258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate (CID 22334826) is methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12.
What is the InChIKey of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate?
The InChIKey is LBHAUOPGSMGKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O4/c1-23-15(22)10(6-21)19-13-11-12(8-2-4-9(16)5-3-8)20-24-14(11)18-7-17-13/h2-5,7,10,21H,6H2,1H3,(H,17,18,19).
What are the key properties of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate?
methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate has a molecular weight of 332.29 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 22334826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).