4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

C24H24N4O4S — CID 22509185

IUPAC4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
SMILESCn1c2c(c(=O)n(Cc3ccc(S(N)(=O)=O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2
InChIInChI=1S/C24H24N4O4S/c1-26-22-13-15-27(14-5-8-18-6-3-2-4-7-18)17-21(22)23(29)28(24(26)30)16-19-9-11-20(12-10-19)33(25,31)32/h2-4,6-7,9-12H,13-17H2,1H3,(H2,25,31,32)
InChIKeyNFGBFVZRYGNYSA-UHFFFAOYSA-N
MW464.55 g/mol
LogP0.65
Rot. Bonds4

About 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (PubChem CID 22509185) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
PubChem CID22509185
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
SMILESCn1c2c(c(=O)n(Cc3ccc(S(N)(=O)=O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2
InChIInChI=1S/C24H24N4O4S/c1-26-22-13-15-27(14-5-8-18-6-3-2-4-7-18)17-21(22)23(29)28(24(26)30)16-19-9-11-20(12-10-19)33(25,31)32/h2-4,6-7,9-12H,13-17H2,1H3,(H2,25,31,32)
InChIKeyNFGBFVZRYGNYSA-UHFFFAOYSA-N
XLogP0.65
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (CID 22509185) is 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is Cn1c2c(c(=O)n(Cc3ccc(S(N)(=O)=O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2.
What is the InChIKey of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is NFGBFVZRYGNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-26-22-13-15-27(14-5-8-18-6-3-2-4-7-18)17-21(22)23(29)28(24(26)30)16-19-9-11-20(12-10-19)33(25,31)32/h2-4,6-7,9-12H,13-17H2,1H3,(H2,25,31,32).
What are the key properties of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 464.55 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 22509185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).