2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C31H35N5O4Si — CID 171546757

About 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546757) has the molecular formula C31H35N5O4Si and a molecular weight of 569.74 g/mol. Its IUPAC name is 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546757
• Molecular Formula: C31H35N5O4Si
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c3ccc([N+](=O)[O-])cc3)c2n1
• InChI: InChI=1S/C31H35N5O4Si/c1-20(2)41(21(3)4,22(5)6)17-16-23-18-29(37)35(24-12-14-25(15-13-24)36(38)39)30-26(23)19-32-31(34-30)33-27-10-8-9-11-28(27)40-7/h8-15,18-22H,1-7H3,(H,32,33,34)
• InChIKey: GGTMNQXWWZNOFL-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546757) is 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c3ccc([N+](=O)[O-])cc3)c2n1.

What is the InChIKey of 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GGTMNQXWWZNOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4Si/c1-20(2)41(21(3)4,22(5)6)17-16-23-18-29(37)35(24-12-14-25(15-13-24)36(38)39)30-26(23)19-32-31(34-30)33-27-10-8-9-11-28(27)40-7/h8-15,18-22H,1-7H3,(H,32,33,34).

What are the key properties of 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 569.74 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).