(2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one

C42H54N6O2 — CID 139148665

IUPAC(2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one
SMILESCCCC[C@H](C(=O)N1CCCCC1)c1cccc(-c2ncccn2)c1.CCCC[C@H](C(=O)N1CCCCC1)c1cccc(-c2ncccn2)c1
InChIInChI=1S/2C21H27N3O/c2*1-2-3-11-19(21(25)24-14-5-4-6-15-24)17-9-7-10-18(16-17)20-22-12-8-13-23-20/h2*7-10,12-13,16,19H,2-6,11,14-15H2,1H3/t2*19-/m00/s1
InChIKeyDHYWFXQCDQBWJZ-KXSSUAHJSA-N
MW674.93 g/mol
LogP8.86
Rot. Bonds12

About (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one

(2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one (PubChem CID 139148665) has the molecular formula C42H54N6O2 and a molecular weight of 674.93 g/mol. Its IUPAC name is (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one.

Molecular Properties

Compound Name(2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one
PubChem CID139148665
Molecular FormulaC42H54N6O2
Molecular Weight674.93 g/mol
Exact Mass674.43
IUPAC Name(2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one
SMILESCCCC[C@H](C(=O)N1CCCCC1)c1cccc(-c2ncccn2)c1.CCCC[C@H](C(=O)N1CCCCC1)c1cccc(-c2ncccn2)c1
InChIInChI=1S/2C21H27N3O/c2*1-2-3-11-19(21(25)24-14-5-4-6-15-24)17-9-7-10-18(16-17)20-22-12-8-13-23-20/h2*7-10,12-13,16,19H,2-6,11,14-15H2,1H3/t2*19-/m00/s1
InChIKeyDHYWFXQCDQBWJZ-KXSSUAHJSA-N
XLogP8.86
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one?
The IUPAC name of (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one (CID 139148665) is (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one.
What is the SMILES notation for (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one?
The canonical SMILES for (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one is CCCC[C@H](C(=O)N1CCCCC1)c1cccc(-c2ncccn2)c1.CCCC[C@H](C(=O)N1CCCCC1)c1cccc(-c2ncccn2)c1.
What is the InChIKey of (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one?
The InChIKey is DHYWFXQCDQBWJZ-KXSSUAHJSA-N. The full InChI is InChI=1S/2C21H27N3O/c2*1-2-3-11-19(21(25)24-14-5-4-6-15-24)17-9-7-10-18(16-17)20-22-12-8-13-23-20/h2*7-10,12-13,16,19H,2-6,11,14-15H2,1H3/t2*19-/m00/s1.
What are the key properties of (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one?
(2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one has a molecular weight of 674.93 g/mol, XLogP of 8.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-piperidin-1-yl-2-(3-pyrimidin-2-ylphenyl)hexan-1-one is sourced from PubChem (CID 139148665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).