2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

C22H34N6O3 — CID 53189270

IUPAC2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCOc1nccc(N2CCC(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)CC2)n1
InChIInChI=1S/C22H34N6O3/c1-31-22-23-7-4-19(24-22)26-10-5-18(6-11-26)16-20(29)28-14-12-25(13-15-28)17-21(30)27-8-2-3-9-27/h4,7,18H,2-3,5-6,8-17H2,1H3
InChIKeyVJPJNQPUQRUASZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP0.86
Rot. Bonds6

About 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 53189270) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID53189270
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCOc1nccc(N2CCC(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)CC2)n1
InChIInChI=1S/C22H34N6O3/c1-31-22-23-7-4-19(24-22)26-10-5-18(6-11-26)16-20(29)28-14-12-25(13-15-28)17-21(30)27-8-2-3-9-27/h4,7,18H,2-3,5-6,8-17H2,1H3
InChIKeyVJPJNQPUQRUASZ-UHFFFAOYSA-N
XLogP0.86
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (CID 53189270) is 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is COc1nccc(N2CCC(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)CC2)n1.
What is the InChIKey of 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is VJPJNQPUQRUASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-31-22-23-7-4-19(24-22)26-10-5-18(6-11-26)16-20(29)28-14-12-25(13-15-28)17-21(30)27-8-2-3-9-27/h4,7,18H,2-3,5-6,8-17H2,1H3.
What are the key properties of 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 430.55 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53189270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).