2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one

C20H27N3O3 — CID 136707388

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(C2CCCN(Cc3ccc(OC)c(OC)c3)C2)n1
InChIInChI=1S/C20H27N3O3/c1-4-16-11-19(24)22-20(21-16)15-6-5-9-23(13-15)12-14-7-8-17(25-2)18(10-14)26-3/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,21,22,24)
InChIKeyGAPZBLKDWJQKCU-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.73
Rot. Bonds6

About 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one

2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136707388) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136707388
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(C2CCCN(Cc3ccc(OC)c(OC)c3)C2)n1
InChIInChI=1S/C20H27N3O3/c1-4-16-11-19(24)22-20(21-16)15-6-5-9-23(13-15)12-14-7-8-17(25-2)18(10-14)26-3/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,21,22,24)
InChIKeyGAPZBLKDWJQKCU-UHFFFAOYSA-N
XLogP2.73
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136735017
4-ethyl-2-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707395
4-(methoxymethyl)-2-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136869640
4-ethyl-2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707435
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765718
2-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136869629
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136816528
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one (CID 136707388) is 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(C2CCCN(Cc3ccc(OC)c(OC)c3)C2)n1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is GAPZBLKDWJQKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-16-11-19(24)22-20(21-16)15-6-5-9-23(13-15)12-14-7-8-17(25-2)18(10-14)26-3/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,21,22,24).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 357.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).