1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H25N5O2 — CID 125158129

IUPAC1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1CC[C@H](Oc2ccccc2)C1
InChIInChI=1S/C20H25N5O2/c26-19(25-10-7-18(15-25)27-17-5-2-1-3-6-17)16-23-11-13-24(14-12-23)20-21-8-4-9-22-20/h1-6,8-9,18H,7,10-16H2/t18-/m0/s1
InChIKeyXKGUSCRBHHLFPE-SFHVURJKSA-N
MW367.45 g/mol
LogP1.28
Rot. Bonds5

About 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 125158129) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID125158129
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1CC[C@H](Oc2ccccc2)C1
InChIInChI=1S/C20H25N5O2/c26-19(25-10-7-18(15-25)27-17-5-2-1-3-6-17)16-23-11-13-24(14-12-23)20-21-8-4-9-22-20/h1-6,8-9,18H,7,10-16H2/t18-/m0/s1
InChIKeyXKGUSCRBHHLFPE-SFHVURJKSA-N
XLogP1.28
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
[(3S)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125179745
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 70707253
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651
(6R,11S)-11-hydroxy-8-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164696122
(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71194912
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
3-phenoxy-N-(3-pyridin-2-ylpropyl)pyrrolidine-1-carboxamide
CID 121499854

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 125158129) is 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncccn2)CC1)N1CC[C@H](Oc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XKGUSCRBHHLFPE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N5O2/c26-19(25-10-7-18(15-25)27-17-5-2-1-3-6-17)16-23-11-13-24(14-12-23)20-21-8-4-9-22-20/h1-6,8-9,18H,7,10-16H2/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 367.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 125158129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).