2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H21N5O — CID 110773513

IUPAC2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(CC(=O)N2CCN(c3ncccn3)CC2)c(C)[nH]1
InChIInChI=1S/C16H21N5O/c1-12-10-14(13(2)19-12)11-15(22)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,10,19H,6-9,11H2,1-2H3
InChIKeyTWULCFJLDPPKLX-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.31
Rot. Bonds3

About 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 110773513) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID110773513
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(CC(=O)N2CCN(c3ncccn3)CC2)c(C)[nH]1
InChIInChI=1S/C16H21N5O/c1-12-10-14(13(2)19-12)11-15(22)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,10,19H,6-9,11H2,1-2H3
InChIKeyTWULCFJLDPPKLX-UHFFFAOYSA-N
XLogP1.31
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-morpholin-4-ylethanone
CID 110773449
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110813181
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
N-(2,2-dimethylpropyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813184
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813956
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 110773513) is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cc(CC(=O)N2CCN(c3ncccn3)CC2)c(C)[nH]1.
What is the InChIKey of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is TWULCFJLDPPKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-10-14(13(2)19-12)11-15(22)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,10,19H,6-9,11H2,1-2H3.
What are the key properties of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110773513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).