2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone

C17H21FN4O3 — CID 124759680

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)Cc3c(C)noc3C)C2)c1F
InChIInChI=1S/C17H21FN4O3/c1-4-14-16(18)17(20-9-19-14)24-12-5-6-22(8-12)15(23)7-13-10(2)21-25-11(13)3/h9,12H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyHMKAEJQVRQNIKA-GFCCVEGCSA-N
MW348.38 g/mol
LogP2.01
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 124759680) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID124759680
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)Cc3c(C)noc3C)C2)c1F
InChIInChI=1S/C17H21FN4O3/c1-4-14-16(18)17(20-9-19-14)24-12-5-6-22(8-12)15(23)7-13-10(2)21-25-11(13)3/h9,12H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyHMKAEJQVRQNIKA-GFCCVEGCSA-N
XLogP2.01
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-pyrimidin-4-yloxypiperidin-1-yl]ethanone
CID 129522828
(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(isoxazol-5-yl)methanone
CID 119100433
(5-Cyclopropylisoxazol-3-yl)(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)methanone
CID 119100471
(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)methanone
CID 119100479
2-(3,5-Dimethylisoxazol-4-yl)-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 121017711
(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(5-methylisoxazol-4-yl)methanone
CID 121017730
(3,5-dimethyl-1H-pyrazol-4-yl)(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)methanone
CID 121017735
(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 121017736
2-(3,5-Dimethylisoxazol-4-yl)-1-(3-((5-fluoropyrimidin-2-yl)oxy)piperidin-1-yl)ethanone
CID 122160238
(5-cyclopropyl-1,2-oxazol-3-yl)-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 124759509
(5-cyclopropyl-1,2-oxazol-3-yl)-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 124759510
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124759681

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone (CID 124759680) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone is CCc1ncnc(O[C@@H]2CCN(C(=O)Cc3c(C)noc3C)C2)c1F.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is HMKAEJQVRQNIKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-4-14-16(18)17(20-9-19-14)24-12-5-6-22(8-12)15(23)7-13-10(2)21-25-11(13)3/h9,12H,4-8H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 348.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124759680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).