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

C19H21FN4O3 — CID 92706737

IUPACethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIInChI=1S/C19H21FN4O3/c1-4-26-19(25)14(9-11(2)3)23-17-15-16(12-5-7-13(20)8-6-12)24-27-18(15)22-10-21-17/h5-8,10-11,14H,4,9H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyZWSOOPKVTJNOOE-AWEZNQCLSA-N
MW372.40 g/mol
LogP3.81
Rot. Bonds7

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

ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate (PubChem CID 92706737) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate
PubChem CID92706737
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Nameethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIInChI=1S/C19H21FN4O3/c1-4-26-19(25)14(9-11(2)3)23-17-15-16(12-5-7-13(20)8-6-12)24-27-18(15)22-10-21-17/h5-8,10-11,14H,4,9H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyZWSOOPKVTJNOOE-AWEZNQCLSA-N
XLogP3.81
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate (CID 92706737) is ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)Nc1ncnc2onc(-c3ccc(F)cc3)c12.
What is the InChIKey of ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate?
The InChIKey is ZWSOOPKVTJNOOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-4-26-19(25)14(9-11(2)3)23-17-15-16(12-5-7-13(20)8-6-12)24-27-18(15)22-10-21-17/h5-8,10-11,14H,4,9H2,1-3H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate has a molecular weight of 372.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 92706737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).