(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C20H26N4O2 — CID 42562844

IUPAC(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)c1ccc(O[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-15(2)17-5-7-18(8-6-17)26-16(3)19(25)23-11-13-24(14-12-23)20-21-9-4-10-22-20/h4-10,15-16H,11-14H2,1-3H3/t16-/m0/s1
InChIKeyIXHKHLKKIXKGAE-INIZCTEOSA-N
MW354.45 g/mol
LogP2.72
Rot. Bonds5

About (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 42562844) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID42562844
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)c1ccc(O[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-15(2)17-5-7-18(8-6-17)26-16(3)19(25)23-11-13-24(14-12-23)20-21-9-4-10-22-20/h4-10,15-16H,11-14H2,1-3H3/t16-/m0/s1
InChIKeyIXHKHLKKIXKGAE-INIZCTEOSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
2-naphthalen-2-yloxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 70709165
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
2-(4-propan-2-ylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-1-one
CID 108764012
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
2-(4-propan-2-ylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 42562844) is (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CC(C)c1ccc(O[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is IXHKHLKKIXKGAE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(2)17-5-7-18(8-6-17)26-16(3)19(25)23-11-13-24(14-12-23)20-21-9-4-10-22-20/h4-10,15-16H,11-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 42562844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).