(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C22H29N5O2 — CID 93477996

IUPAC(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccccc1)C(=O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C22H29N5O2/c1-18(29-19-8-4-2-5-9-19)22(28)27-14-12-26(13-15-27)21-16-20(23-17-24-21)25-10-6-3-7-11-25/h2,4-5,8-9,16-18H,3,6-7,10-15H2,1H3/t18-/m1/s1
InChIKeyUNCZCFJIIYYLAS-GOSISDBHSA-N
MW395.51 g/mol
LogP2.58
Rot. Bonds5

About (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 93477996) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID93477996
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccccc1)C(=O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C22H29N5O2/c1-18(29-19-8-4-2-5-9-19)22(28)27-14-12-26(13-15-27)21-16-20(23-17-24-21)25-10-6-3-7-11-25/h2,4-5,8-9,16-18H,3,6-7,10-15H2,1H3/t18-/m1/s1
InChIKeyUNCZCFJIIYYLAS-GOSISDBHSA-N
XLogP2.58
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 70703532
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108731933
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one
CID 100753018
2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122343571
2-phenoxy-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 71799914
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
(2R)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95380224

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 93477996) is (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is C[C@@H](Oc1ccccc1)C(=O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1.
What is the InChIKey of (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is UNCZCFJIIYYLAS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-18(29-19-8-4-2-5-9-19)22(28)27-14-12-26(13-15-27)21-16-20(23-17-24-21)25-10-6-3-7-11-25/h2,4-5,8-9,16-18H,3,6-7,10-15H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 395.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93477996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).