(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C18H29N5O — CID 8542153

IUPAC(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1[C@H](C)CCC[C@@H]1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O/c1-14-6-4-7-15(2)23(14)17(24)16(3)21-10-12-22(13-11-21)18-19-8-5-9-20-18/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyZQDRFZHJKNIPLF-OWCLPIDISA-N
MW331.46 g/mol
LogP1.78
Rot. Bonds3

About (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 8542153) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID8542153
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1[C@H](C)CCC[C@@H]1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O/c1-14-6-4-7-15(2)23(14)17(24)16(3)21-10-12-22(13-11-21)18-19-8-5-9-20-18/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyZQDRFZHJKNIPLF-OWCLPIDISA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 8542107
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8582695
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 9288306
N-(cyclopentylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 17447432
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9445663
N-cyclohexyl-1-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60598944
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51168048
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 18078446
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 98784735
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 8542153) is (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1[C@H](C)CCC[C@@H]1C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZQDRFZHJKNIPLF-OWCLPIDISA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-6-4-7-15(2)23(14)17(24)16(3)21-10-12-22(13-11-21)18-19-8-5-9-20-18/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 8542153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).