3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one

C21H23N5O — CID 5307560

IUPAC3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one
SMILESO=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O/c27-20(25-13-15-26(16-14-25)21-22-9-6-10-23-21)19(24-11-4-5-12-24)17-18-7-2-1-3-8-18/h1-12,19H,13-17H2
InChIKeyJZUVGIFBQBHUPN-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.41
Rot. Bonds5

About 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one

3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one (PubChem CID 5307560) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one
PubChem CID5307560
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one
SMILESO=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O/c27-20(25-13-15-26(16-14-25)21-22-9-6-10-23-21)19(24-11-4-5-12-24)17-18-7-2-1-3-8-18/h1-12,19H,13-17H2
InChIKeyJZUVGIFBQBHUPN-UHFFFAOYSA-N
XLogP2.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one?
The IUPAC name of 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one (CID 5307560) is 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one is O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one?
The InChIKey is JZUVGIFBQBHUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c27-20(25-13-15-26(16-14-25)21-22-9-6-10-23-21)19(24-11-4-5-12-24)17-18-7-2-1-3-8-18/h1-12,19H,13-17H2.
What are the key properties of 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one?
3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one has a molecular weight of 361.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 5307560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).