6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one

C22H23N5O2S — CID 7162147

IUPAC6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one
SMILESNc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1
InChIInChI=1S/C22H23N5O2S/c23-19-15-20(28)24-22(27(19)18-9-5-2-6-10-18)30-16-21(29)26-13-11-25(12-14-26)17-7-3-1-4-8-17/h1-10,15H,11-14,16,23H2
InChIKeyGJZWZGAZKJGILD-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.26
Rot. Bonds5

About 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one

6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one (PubChem CID 7162147) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one
PubChem CID7162147
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one
SMILESNc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1
InChIInChI=1S/C22H23N5O2S/c23-19-15-20(28)24-22(27(19)18-9-5-2-6-10-18)30-16-21(29)26-13-11-25(12-14-26)17-7-3-1-4-8-17/h1-10,15H,11-14,16,23H2
InChIKeyGJZWZGAZKJGILD-UHFFFAOYSA-N
XLogP2.26
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one (CID 7162147) is 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one is Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1.
What is the InChIKey of 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one?
The InChIKey is GJZWZGAZKJGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c23-19-15-20(28)24-22(27(19)18-9-5-2-6-10-18)30-16-21(29)26-13-11-25(12-14-26)17-7-3-1-4-8-17/h1-10,15H,11-14,16,23H2.
What are the key properties of 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one?
6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one has a molecular weight of 421.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one is sourced from PubChem (CID 7162147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).