[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate

C30H27N5O5S — CID 71466012

IUPAC[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=c1cc(N2CCN(c3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1
InChIInChI=1S/C30H27N5O5S/c36-28-19-29(34-17-15-33(16-18-34)24-6-2-1-3-7-24)35(30(37)32-28)21-22-9-11-25(12-10-22)40-41(38,39)27-8-4-5-23-20-31-14-13-26(23)27/h1-14,19-20H,15-18,21H2,(H,32,36,37)
InChIKeyVDQTYJIPEQAGBU-UHFFFAOYSA-N
MW569.64 g/mol
LogP3.23
Rot. Bonds7

About [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate

[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 71466012) has the molecular formula C30H27N5O5S and a molecular weight of 569.64 g/mol. Its IUPAC name is [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID71466012
Molecular FormulaC30H27N5O5S
Molecular Weight569.64 g/mol
Exact Mass569.17
IUPAC Name[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=c1cc(N2CCN(c3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1
InChIInChI=1S/C30H27N5O5S/c36-28-19-29(34-17-15-33(16-18-34)24-6-2-1-3-7-24)35(30(37)32-28)21-22-9-11-25(12-10-22)40-41(38,39)27-8-4-5-23-20-31-14-13-26(23)27/h1-14,19-20H,15-18,21H2,(H,32,36,37)
InChIKeyVDQTYJIPEQAGBU-UHFFFAOYSA-N
XLogP3.23
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 71466012) is [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate is O=c1cc(N2CCN(c3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1.
What is the InChIKey of [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is VDQTYJIPEQAGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5S/c36-28-19-29(34-17-15-33(16-18-34)24-6-2-1-3-7-24)35(30(37)32-28)21-22-9-11-25(12-10-22)40-41(38,39)27-8-4-5-23-20-31-14-13-26(23)27/h1-14,19-20H,15-18,21H2,(H,32,36,37).
What are the key properties of [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 569.64 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 71466012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).