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

C24H27N3O3S — CID 22508982

IUPAC4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESCN1CN(Cc2ccc(S(=O)(=O)O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H27N3O3S/c1-25-19-27(16-21-9-11-23(12-10-21)31(28,29)30)18-22-17-26(15-13-24(22)25)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,13-19H2,1H3,(H,28,29,30)
InChIKeyWATXUHYFTKJZPP-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.65
Rot. Bonds4

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

4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (PubChem CID 22508982) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
PubChem CID22508982
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESCN1CN(Cc2ccc(S(=O)(=O)O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H27N3O3S/c1-25-19-27(16-21-9-11-23(12-10-21)31(28,29)30)18-22-17-26(15-13-24(22)25)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,13-19H2,1H3,(H,28,29,30)
InChIKeyWATXUHYFTKJZPP-UHFFFAOYSA-N
XLogP2.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.65
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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Related Compounds

1-Benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
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
N,N-dimethyl-4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
CID 22509117
1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
CID 22509128
4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
CID 22509150
4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
CID 22509189
4-[[Ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid
CID 23105655
7-Benzyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 57579972
4-[1-[6-(3-Phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonamide
CID 69800849
N,N-dimethyl-4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonamide
CID 69801165
4-[1-[6-(3-Phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid
CID 87999696
4-[1-[6-(3-Phenylprop-2-ynyl)-2,4,4a,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid
CID 90934212

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (CID 22508982) is 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is CN1CN(Cc2ccc(S(=O)(=O)O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The InChIKey is WATXUHYFTKJZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-25-19-27(16-21-9-11-23(12-10-21)31(28,29)30)18-22-17-26(15-13-24(22)25)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,13-19H2,1H3,(H,28,29,30).
What are the key properties of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid has a molecular weight of 437.57 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 22508982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).