2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one

C₁₂₅H₈₈FN₁₅O₇ — CID 159630037

About 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one

2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 159630037) has the molecular formula C₁₂₅H₈₈FN₁₅O₇ and a molecular weight of 1931.17 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 159630037
• Molecular Formula: C₁₂₅H₈₈FN₁₅O₇
• Molecular Weight: 1931.17 g/mol
• Exact Mass: 1929.70
• IUPAC Name: 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: C#Cc1ccc(-n2c(/C=C/c3cc(OC)c(C)c(OC)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc(C)c(F)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc(C)cc3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc(C)cc3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C27H17N3O.C26H21N3O3.C24H16FN3O.2C24H17N3O/c1-2-19-10-14-23(15-11-19)30-25(29-26-24(27(30)31)8-5-17-28-26)16-12-20-9-13-21-6-3-4-7-22(21)18-20;1-5-18-8-11-20(12-9-18)29-24(28-25-21(26(29)30)7-6-14-27-25)13-10-19-15-22(31-3)17(2)23(16-19)32-4;1-3-17-8-11-19(12-9-17)28-22(13-10-18-7-6-16(2)21(25)15-18)27-23-20(24(28)29)5-4-14-26-23;2*1-3-18-10-13-20(14-11-18)27-22(15-12-19-8-6-17(2)7-9-19)26-23-21(24(27)28)5-4-16-25-23/h1,3-18H;1,6-16H,2-4H3;1,4-15H,2H3;2*1,4-16H,2H3/b16-12+;2*13-10+;2*15-12+
• InChIKey: MOZPVHKEZKYZIL-SUIILBTQSA-N
• XLogP: 22.21
• TPSA: 257.36 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.17
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one (CID 159630037) is 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one is C#Cc1ccc(-n2c(/C=C/c3cc(OC)c(C)c(OC)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc(C)c(F)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc(C)cc3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc(C)cc3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ncccc3c2=O)cc1.

What is the InChIKey of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is MOZPVHKEZKYZIL-SUIILBTQSA-N. The full InChI is InChI=1S/C27H17N3O.C26H21N3O3.C24H16FN3O.2C24H17N3O/c1-2-19-10-14-23(15-11-19)30-25(29-26-24(27(30)31)8-5-17-28-26)16-12-20-9-13-21-6-3-4-7-22(21)18-20;1-5-18-8-11-20(12-9-18)29-24(28-25-21(26(29)30)7-6-14-27-25)13-10-19-15-22(31-3)17(2)23(16-19)32-4;1-3-17-8-11-19(12-9-17)28-22(13-10-18-7-6-16(2)21(25)15-18)27-23-20(24(28)29)5-4-14-26-23;2*1-3-18-10-13-20(14-11-18)27-22(15-12-19-8-6-17(2)7-9-19)26-23-21(24(27)28)5-4-16-25-23/h1,3-18H;1,6-16H,2-4H3;1,4-15H,2H3;2*1,4-16H,2H3/b16-12+;2*13-10+;2*15-12+.

What are the key properties of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one?

2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 1931.17 g/mol, XLogP of 22.21, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;bis(3-(4-ethynylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one);3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-2-ylethenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159630037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159630037 — identifiers, structure, computed properties (public domain)

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