2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one

C22H25N3OSSi — CID 171547425

IUPAC2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC[Si](C#Cc1cc(=O)n(-c2ccccc2)c2nc(SC)ncc12)(CC)CC
InChIInChI=1S/C22H25N3OSSi/c1-5-28(6-2,7-3)14-13-17-15-20(26)25(18-11-9-8-10-12-18)21-19(17)16-23-22(24-21)27-4/h8-12,15-16H,5-7H2,1-4H3
InChIKeyPZBFLLZZTUGBAO-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.90
Rot. Bonds5

About 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one

2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547425) has the molecular formula C22H25N3OSSi and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547425
Molecular FormulaC22H25N3OSSi
Molecular Weight407.62 g/mol
Exact Mass407.15
IUPAC Name2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC[Si](C#Cc1cc(=O)n(-c2ccccc2)c2nc(SC)ncc12)(CC)CC
InChIInChI=1S/C22H25N3OSSi/c1-5-28(6-2,7-3)14-13-17-15-20(26)25(18-11-9-8-10-12-18)21-19(17)16-23-22(24-21)27-4/h8-12,15-16H,5-7H2,1-4H3
InChIKeyPZBFLLZZTUGBAO-UHFFFAOYSA-N
XLogP4.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 44
CID 5330230
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 19
CID 5330205
6-(2,4-difluoro-N-methylanilino)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 23434585
8-(2,6-Difluorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 141165340
8-(2,6-Difluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 141165341
2-Chloro-8-(2,5-difluorophenyl)-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 142304209
2-Chloro-8-(3-fluorophenyl)-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 142304226
2-Chloro-8-(2-fluorophenyl)-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 142304237
2-Chloro-8-(2,4-difluorophenyl)-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 142304240
2-Chloro-8-(4-fluorophenyl)-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 142304252

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one (CID 171547425) is 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one is CC[Si](C#Cc1cc(=O)n(-c2ccccc2)c2nc(SC)ncc12)(CC)CC.
What is the InChIKey of 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PZBFLLZZTUGBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OSSi/c1-5-28(6-2,7-3)14-13-17-15-20(26)25(18-11-9-8-10-12-18)21-19(17)16-23-22(24-21)27-4/h8-12,15-16H,5-7H2,1-4H3.
What are the key properties of 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 407.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).