2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C20H25N5OS — CID 45238048

IUPAC2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccsc1
InChIInChI=1S/C20H25N5OS/c26-11-4-18-14-23(9-10-24(18)13-17-5-12-27-16-17)15-19-3-1-8-25(19)20-21-6-2-7-22-20/h1-3,5-8,12,16,18,26H,4,9-11,13-15H2
InChIKeyRQPAHRCAZLFCIX-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 45238048) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID45238048
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccsc1
InChIInChI=1S/C20H25N5OS/c26-11-4-18-14-23(9-10-24(18)13-17-5-12-27-16-17)15-19-3-1-8-25(19)20-21-6-2-7-22-20/h1-3,5-8,12,16,18,26H,4,9-11,13-15H2
InChIKeyRQPAHRCAZLFCIX-UHFFFAOYSA-N
XLogP2.40
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 45238048) is 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccsc1.
What is the InChIKey of 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is RQPAHRCAZLFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c26-11-4-18-14-23(9-10-24(18)13-17-5-12-27-16-17)15-19-3-1-8-25(19)20-21-6-2-7-22-20/h1-3,5-8,12,16,18,26H,4,9-11,13-15H2.
What are the key properties of 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 383.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45238048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).