[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C18H21FN4O3 — CID 124891528

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3noc4c3CCCC4)C2)c1F
InChIInChI=1S/C18H21FN4O3/c1-2-13-15(19)17(21-10-20-13)25-11-7-8-23(9-11)18(24)16-12-5-3-4-6-14(12)26-22-16/h10-11H,2-9H2,1H3/t11-/m0/s1
InChIKeyDAVZUFUKXZBKTG-NSHDSACASA-N
MW360.39 g/mol
LogP2.34
Rot. Bonds4

About [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 124891528) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID124891528
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3noc4c3CCCC4)C2)c1F
InChIInChI=1S/C18H21FN4O3/c1-2-13-15(19)17(21-10-20-13)25-11-7-8-23(9-11)18(24)16-12-5-3-4-6-14(12)26-22-16/h10-11H,2-9H2,1H3/t11-/m0/s1
InChIKeyDAVZUFUKXZBKTG-NSHDSACASA-N
XLogP2.34
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 72867308
(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
(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(5-phenylisoxazol-3-yl)methanone
CID 121017700
2-(3,5-Dimethylisoxazol-4-yl)-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 121017711
(3-((5-Fluoropyrimidin-2-yl)oxy)piperidin-1-yl)(4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)methanone
CID 122258499
(4,5,6,7-Tetrahydrobenzo[d]isoxazol-3-yl)(3-((4-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidin-1-yl)methanone
CID 122267618
(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-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124759680
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124759681
[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124891527

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 124891528) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CCc1ncnc(O[C@H]2CCN(C(=O)c3noc4c3CCCC4)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is DAVZUFUKXZBKTG-NSHDSACASA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-2-13-15(19)17(21-10-20-13)25-11-7-8-23(9-11)18(24)16-12-5-3-4-6-14(12)26-22-16/h10-11H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 360.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 124891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).