5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid

C18H17N3O4S — CID 24908563

IUPAC5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(CN2CCc3nc(-c4ccccc4)ncc3C2)o1
InChIInChI=1S/C18H17N3O4S/c22-26(23,24)17-7-6-15(25-17)12-21-9-8-16-14(11-21)10-19-18(20-16)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,23,24)
InChIKeyAMPYYYCFSQBITD-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.54
Rot. Bonds4

About 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid

5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (PubChem CID 24908563) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
PubChem CID24908563
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(CN2CCc3nc(-c4ccccc4)ncc3C2)o1
InChIInChI=1S/C18H17N3O4S/c22-26(23,24)17-7-6-15(25-17)12-21-9-8-16-14(11-21)10-19-18(20-16)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,23,24)
InChIKeyAMPYYYCFSQBITD-UHFFFAOYSA-N
XLogP2.54
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid with MolForge

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Related Compounds

[5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methanol
CID 24908641
5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-carboxylic acid
CID 24909103
6-[(5-bromofuran-2-yl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910108
[5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-yl]methanol
CID 24908652
6-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916450
6-[(5-phenylfuran-2-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911839
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
6-[(5-chlorofuran-2-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912826
6-[(3,5-dibromo-4-pyridinyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915736
2-(4-chlorophenyl)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910899
2-[[5-[(2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione
CID 24912275
5-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-carboxylic acid
CID 24909111

Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The IUPAC name of 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (CID 24908563) is 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is O=S(=O)(O)c1ccc(CN2CCc3nc(-c4ccccc4)ncc3C2)o1.
What is the InChIKey of 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The InChIKey is AMPYYYCFSQBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-26(23,24)17-7-6-15(25-17)12-21-9-8-16-14(11-21)10-19-18(20-16)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,23,24).
What are the key properties of 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid has a molecular weight of 371.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is sourced from PubChem (CID 24908563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).