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

C23H21N3O4S — CID 22509164

IUPAC4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESO=c1c2c(ncn1Cc1ccc(S(=O)(=O)O)cc1)CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C23H21N3O4S/c27-23-21-16-25(13-4-7-18-5-2-1-3-6-18)14-12-22(21)24-17-26(23)15-19-8-10-20(11-9-19)31(28,29)30/h1-3,5-6,8-11,17H,12-16H2,(H,28,29,30)
InChIKeyYGKYTNHZCJWSHW-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.95
Rot. Bonds4

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

4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (PubChem CID 22509164) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
PubChem CID22509164
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESO=c1c2c(ncn1Cc1ccc(S(=O)(=O)O)cc1)CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C23H21N3O4S/c27-23-21-16-25(13-4-7-18-5-2-1-3-6-18)14-12-22(21)24-17-26(23)15-19-8-10-20(11-9-19)31(28,29)30/h1-3,5-6,8-11,17H,12-16H2,(H,28,29,30)
InChIKeyYGKYTNHZCJWSHW-UHFFFAOYSA-N
XLogP1.95
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (CID 22509164) is 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is O=c1c2c(ncn1Cc1ccc(S(=O)(=O)O)cc1)CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The InChIKey is YGKYTNHZCJWSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-23-21-16-25(13-4-7-18-5-2-1-3-6-18)14-12-22(21)24-17-26(23)15-19-8-10-20(11-9-19)31(28,29)30/h1-3,5-6,8-11,17H,12-16H2,(H,28,29,30).
What are the key properties of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid has a molecular weight of 435.51 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 22509164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).