1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

C23H24N4OS — CID 1306628

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H24N4OS/c28-21(18-29-23-24-12-7-13-25-23)26-14-16-27(17-15-26)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22H,14-18H2
InChIKeyPEKNUWSVPWGPBU-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.50
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 1306628) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID1306628
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H24N4OS/c28-21(18-29-23-24-12-7-13-25-23)26-14-16-27(17-15-26)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22H,14-18H2
InChIKeyPEKNUWSVPWGPBU-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 1306628) is 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is PEKNUWSVPWGPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c28-21(18-29-23-24-12-7-13-25-23)26-14-16-27(17-15-26)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22H,14-18H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 404.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 1306628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).