ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate

C18H19FN4O3 — CID 92745638

IUPACethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](Nc1ncnc2onc(-c3ccc(F)cc3)c12)C(C)C
InChIInChI=1S/C18H19FN4O3/c1-4-25-18(24)14(10(2)3)22-16-13-15(11-5-7-12(19)8-6-11)23-26-17(13)21-9-20-16/h5-10,14H,4H2,1-3H3,(H,20,21,22)/t14-/m1/s1
InChIKeyMBPQTRSBDUMBIA-CQSZACIVSA-N
MW358.37 g/mol
LogP3.42
Rot. Bonds6

About ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate

ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate (PubChem CID 92745638) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate
PubChem CID92745638
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Nameethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](Nc1ncnc2onc(-c3ccc(F)cc3)c12)C(C)C
InChIInChI=1S/C18H19FN4O3/c1-4-25-18(24)14(10(2)3)22-16-13-15(11-5-7-12(19)8-6-11)23-26-17(13)21-9-20-16/h5-10,14H,4H2,1-3H3,(H,20,21,22)/t14-/m1/s1
InChIKeyMBPQTRSBDUMBIA-CQSZACIVSA-N
XLogP3.42
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate (CID 92745638) is ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate is CCOC(=O)[C@H](Nc1ncnc2onc(-c3ccc(F)cc3)c12)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
The InChIKey is MBPQTRSBDUMBIA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-4-25-18(24)14(10(2)3)22-16-13-15(11-5-7-12(19)8-6-11)23-26-17(13)21-9-20-16/h5-10,14H,4H2,1-3H3,(H,20,21,22)/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate has a molecular weight of 358.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 92745638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).