2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

C19H26N4O2 — CID 136674836

IUPAC2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCN(C[C@H](O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H26N4O2/c1-14-12-18(25)21-19(20-14)15(2)23-10-8-22(9-11-23)13-17(24)16-6-4-3-5-7-16/h3-7,12,15,17,24H,8-11,13H2,1-2H3,(H,20,21,25)/t15-,17-/m0/s1
InChIKeySIWLJRRVOOTPTE-RDJZCZTQSA-N
MW342.44 g/mol
LogP1.49
Rot. Bonds5

About 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136674836) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136674836
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCN(C[C@H](O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H26N4O2/c1-14-12-18(25)21-19(20-14)15(2)23-10-8-22(9-11-23)13-17(24)16-6-4-3-5-7-16/h3-7,12,15,17,24H,8-11,13H2,1-2H3,(H,20,21,25)/t15-,17-/m0/s1
InChIKeySIWLJRRVOOTPTE-RDJZCZTQSA-N
XLogP1.49
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
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ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (CID 136674836) is 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H](C)N2CCN(C[C@H](O)c3ccccc3)CC2)n1.
What is the InChIKey of 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SIWLJRRVOOTPTE-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-12-18(25)21-19(20-14)15(2)23-10-8-22(9-11-23)13-17(24)16-6-4-3-5-7-16/h3-7,12,15,17,24H,8-11,13H2,1-2H3,(H,20,21,25)/t15-,17-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 342.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136674836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).