6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C26H33N3OSSi — CID 171547187

IUPAC6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C26H33N3OSSi/c1-17(2)32(18(3)4,19(5)6)15-14-22-20(7)25(30)29(21-12-10-9-11-13-21)24-23(22)16-27-26(28-24)31-8/h9-13,16-19H,1-8H3
InChIKeyMBANGIOJRRAVBS-UHFFFAOYSA-N
MW463.72 g/mol
LogP6.38
Rot. Bonds5

About 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547187) has the molecular formula C26H33N3OSSi and a molecular weight of 463.72 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547187
Molecular FormulaC26H33N3OSSi
Molecular Weight463.72 g/mol
Exact Mass463.21
IUPAC Name6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C26H33N3OSSi/c1-17(2)32(18(3)4,19(5)6)15-14-22-20(7)25(30)29(21-12-10-9-11-13-21)24-23(22)16-27-26(28-24)31-8/h9-13,16-19H,1-8H3
InChIKeyMBANGIOJRRAVBS-UHFFFAOYSA-N
XLogP6.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 56.38
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171547187) is 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C)c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MBANGIOJRRAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OSSi/c1-17(2)32(18(3)4,19(5)6)15-14-22-20(7)25(30)29(21-12-10-9-11-13-21)24-23(22)16-27-26(28-24)31-8/h9-13,16-19H,1-8H3.
What are the key properties of 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 463.72 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfanyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).