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

C24H21FN4O3 — CID 119100475

IUPAC[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCCc1ncnc(OC2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)c1F
InChIInChI=1S/C24H21FN4O3/c1-2-19-21(25)23(27-14-26-19)31-17-10-11-29(13-17)24(30)16-8-9-20-18(12-16)22(32-28-20)15-6-4-3-5-7-15/h3-9,12,14,17H,2,10-11,13H2,1H3
InChIKeyJPNPASMAVLDWOX-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.28
Rot. Bonds5

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

[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 119100475) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID119100475
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCCc1ncnc(OC2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)c1F
InChIInChI=1S/C24H21FN4O3/c1-2-19-21(25)23(27-14-26-19)31-17-10-11-29(13-17)24(30)16-8-9-20-18(12-16)22(32-28-20)15-6-4-3-5-7-15/h3-9,12,14,17H,2,10-11,13H2,1H3
InChIKeyJPNPASMAVLDWOX-UHFFFAOYSA-N
XLogP4.28
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 124761297
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122258492
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 129356131
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90637498
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 124760622
[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 121017724
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 119100471
N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 121017693
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 129355507
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600

Frequently Asked Questions

What is the IUPAC name of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 119100475) is [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is CCc1ncnc(OC2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)C2)c1F.
What is the InChIKey of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is JPNPASMAVLDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-2-19-21(25)23(27-14-26-19)31-17-10-11-29(13-17)24(30)16-8-9-20-18(12-16)22(32-28-20)15-6-4-3-5-7-15/h3-9,12,14,17H,2,10-11,13H2,1H3.
What are the key properties of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 432.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 119100475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).