2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one

C21H27N3O2 — CID 136735566

IUPAC2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1/C=C/CN1CCC[C@H](c2nc(C)c(C)c(=O)[nH]2)C1
InChIInChI=1S/C21H27N3O2/c1-15-16(2)22-20(23-21(15)25)18-10-7-13-24(14-18)12-6-9-17-8-4-5-11-19(17)26-3/h4-6,8-9,11,18H,7,10,12-14H2,1-3H3,(H,22,23,25)/b9-6+/t18-/m0/s1
InChIKeyDWHYSMHWQOCZDL-YOCVDRLZSA-N
MW353.47 g/mol
LogP3.29
Rot. Bonds5

About 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136735566) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136735566
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1/C=C/CN1CCC[C@H](c2nc(C)c(C)c(=O)[nH]2)C1
InChIInChI=1S/C21H27N3O2/c1-15-16(2)22-20(23-21(15)25)18-10-7-13-24(14-18)12-6-9-17-8-4-5-11-19(17)26-3/h4-6,8-9,11,18H,7,10,12-14H2,1-3H3,(H,22,23,25)/b9-6+/t18-/m0/s1
InChIKeyDWHYSMHWQOCZDL-YOCVDRLZSA-N
XLogP3.29
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136735566) is 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one is COc1ccccc1/C=C/CN1CCC[C@H](c2nc(C)c(C)c(=O)[nH]2)C1.
What is the InChIKey of 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is DWHYSMHWQOCZDL-YOCVDRLZSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-16(2)22-20(23-21(15)25)18-10-7-13-24(14-18)12-6-9-17-8-4-5-11-19(17)26-3/h4-6,8-9,11,18H,7,10,12-14H2,1-3H3,(H,22,23,25)/b9-6+/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 353.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).