[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

C16H22FN3O3 — CID 124892878

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)C3CCOCC3)C2)c1F
InChIInChI=1S/C16H22FN3O3/c1-2-13-14(17)15(19-10-18-13)23-12-3-6-20(9-12)16(21)11-4-7-22-8-5-11/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyYBECJRRMGRYCHP-LBPRGKRZSA-N
MW323.37 g/mol
LogP1.58
Rot. Bonds4

About [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 124892878) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID124892878
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)C3CCOCC3)C2)c1F
InChIInChI=1S/C16H22FN3O3/c1-2-13-14(17)15(19-10-18-13)23-12-3-6-20(9-12)16(21)11-4-7-22-8-5-11/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyYBECJRRMGRYCHP-LBPRGKRZSA-N
XLogP1.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-((3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)sulfonyl)ethyl)piperidine-2,6-dione
CID 119100497
3-(2-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-oxoethyl)-5,6-dimethylpyrimidin-4(3H)-one
CID 121017713
2-cyclopropyl-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124856133
1-[2-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)ethyl]pyrrolidin-2-one
CID 134160466
1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 134160583
tert-butyl (8S)-8-(6-ethyl-5-fluoropyrimidin-4-yl)oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 68337991
[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483039
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483040
[3-[[6-[4-amino-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483257
[3-[[6-[6-amino-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483259
6-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidine-1-carbonyl)-2-methylpyridazin-3(2H)-one
CID 91815902
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-methoxyethanone
CID 91815903

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 124892878) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is CCc1ncnc(O[C@H]2CCN(C(=O)C3CCOCC3)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is YBECJRRMGRYCHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-2-13-14(17)15(19-10-18-13)23-12-3-6-20(9-12)16(21)11-4-7-22-8-5-11/h10-12H,2-9H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 323.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 124892878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).