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

C17H17FN4O3S — CID 15987614

IUPACmethyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIInChI=1S/C17H17FN4O3S/c1-24-17(23)12(7-8-26-2)21-15-13-14(10-3-5-11(18)6-4-10)22-25-16(13)20-9-19-15/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyCHRPOGIGYMXNTD-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.13
Rot. Bonds7

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

methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate (PubChem CID 15987614) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate
PubChem CID15987614
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Namemethyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIInChI=1S/C17H17FN4O3S/c1-24-17(23)12(7-8-26-2)21-15-13-14(10-3-5-11(18)6-4-10)22-25-16(13)20-9-19-15/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyCHRPOGIGYMXNTD-UHFFFAOYSA-N
XLogP3.13
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

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CID 22334826
CID 22334826
CID 16023276
CID 16023276
CID 16023333
CID 16023333
CID 16023545
CID 16023545
CID 16023605
CID 16023605
CID 20924772
CID 20924772
CID 16023310
CID 16023310
CID 16023244
CID 16023244
CID 16023246
CID 16023246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate (CID 15987614) is methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)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]-4-methylsulfanylbutanoate?
The InChIKey is CHRPOGIGYMXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c1-24-17(23)12(7-8-26-2)21-15-13-14(10-3-5-11(18)6-4-10)22-25-16(13)20-9-19-15/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylsulfanylbutanoate has a molecular weight of 376.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 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]-4-methylsulfanylbutanoate is sourced from PubChem (CID 15987614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).