1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone

C18H22N4O2 — CID 124953559

IUPAC1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1[C@H]1CN(C(C)=O)CCN1Cc1cncnc1
InChIInChI=1S/C18H22N4O2/c1-14(23)21-7-8-22(11-15-9-19-13-20-10-15)17(12-21)16-5-3-4-6-18(16)24-2/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyDVYDBXLCDQLEBT-QGZVFWFLSA-N
MW326.40 g/mol
LogP1.89
Rot. Bonds4

About 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone

1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 124953559) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone
PubChem CID124953559
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1[C@H]1CN(C(C)=O)CCN1Cc1cncnc1
InChIInChI=1S/C18H22N4O2/c1-14(23)21-7-8-22(11-15-9-19-13-20-10-15)17(12-21)16-5-3-4-6-18(16)24-2/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyDVYDBXLCDQLEBT-QGZVFWFLSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(2-methoxyphenyl)-4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 124954167
1-[(3R)-4-[(1-hydroxycyclohexyl)methyl]-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 124939881
1-[4-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110109329
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 112507549
1-[(2S)-4-acetyl-2-(2-methoxyphenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 124947831
1-[(3R)-3-(2-methoxyphenyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 124976201
1-[4-benzoyl-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110109313
1-[(3R)-3-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 125008142
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124955238
2-[4-acetyl-2-(2-methoxyphenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 110122264
2-[(2R)-4-acetyl-2-(2-methoxyphenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 125018257
cyclopropyl-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 110293137

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone (CID 124953559) is 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone is COc1ccccc1[C@H]1CN(C(C)=O)CCN1Cc1cncnc1.
What is the InChIKey of 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is DVYDBXLCDQLEBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14(23)21-7-8-22(11-15-9-19-13-20-10-15)17(12-21)16-5-3-4-6-18(16)24-2/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone?
1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 124953559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).