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

C26H28N4O4S — CID 22509119

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

N,N-dimethyl-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 22509119) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N,N-dimethyl-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 Name: N,N-dimethyl-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: 22509119
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: N,N-dimethyl-4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(Cn2c(=O)c3c(n(C)c2=O)CCN(CC#Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C26H28N4O4S/c1-27(2)35(33,34)22-13-11-21(12-14-22)18-30-25(31)23-19-29(17-15-24(23)28(3)26(30)32)16-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-14H,15-19H2,1-3H3
• InChIKey: DHGPBMBLIKBXIP-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 84.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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 N,N-dimethyl-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 22509119) is N,N-dimethyl-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 N,N-dimethyl-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 N,N-dimethyl-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 CN(C)S(=O)(=O)c1ccc(Cn2c(=O)c3c(n(C)c2=O)CCN(CC#Cc2ccccc2)C3)cc1.

What is the InChIKey of N,N-dimethyl-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 DHGPBMBLIKBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-27(2)35(33,34)22-13-11-21(12-14-22)18-30-25(31)23-19-29(17-15-24(23)28(3)26(30)32)16-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-14H,15-19H2,1-3H3.

What are the key properties of N,N-dimethyl-4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?

N,N-dimethyl-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 492.60 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-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 22509119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).