4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid

C24H25N3O4S — CID 22509035

IUPAC4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESCN1CN(Cc2ccc(S(=O)(=O)O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O4S/c1-25-18-27(16-20-9-11-21(12-10-20)32(29,30)31)24(28)22-17-26(15-13-23(22)25)14-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,13-18H2,1H3,(H,29,30,31)
InChIKeyXENBQHZHVRHFDN-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.18
Rot. Bonds4

About 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid

4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (PubChem CID 22509035) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
PubChem CID22509035
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESCN1CN(Cc2ccc(S(=O)(=O)O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O4S/c1-25-18-27(16-20-9-11-21(12-10-20)32(29,30)31)24(28)22-17-26(15-13-23(22)25)14-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,13-18H2,1H3,(H,29,30,31)
InChIKeyXENBQHZHVRHFDN-UHFFFAOYSA-N
XLogP2.18
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (CID 22509035) is 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is CN1CN(Cc2ccc(S(=O)(=O)O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The InChIKey is XENBQHZHVRHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-25-18-27(16-20-9-11-21(12-10-20)32(29,30)31)24(28)22-17-26(15-13-23(22)25)14-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,13-18H2,1H3,(H,29,30,31).
What are the key properties of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid has a molecular weight of 451.55 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 22509035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).