2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one

C100H74N12O8 — CID 162159037

About 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one

2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 162159037) has the molecular formula C100H74N12O8 and a molecular weight of 1571.77 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 162159037
• Molecular Formula: C100H74N12O8
• Molecular Weight: 1571.77 g/mol
• Exact Mass: 1570.58
• IUPAC Name: 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: C#Cc1ccc(-n2c(/C=C/c3cc(C)c(C)c(C)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3cc(C)cc(OC)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3cc(C)ccc3CO)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3cccc4c3OCO4)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C26H21N3O.2C25H19N3O2.C24H15N3O3/c1-5-20-8-11-22(12-9-20)29-24(28-25-23(26(29)30)7-6-14-27-25)13-10-21-15-17(2)19(4)18(3)16-21;1-4-18-7-10-20(11-8-18)28-23(27-24-22(25(28)29)6-5-13-26-24)12-9-19-14-17(2)15-21(16-19)30-3;1-3-18-7-11-21(12-8-18)28-23(27-24-22(25(28)30)5-4-14-26-24)13-10-19-15-17(2)6-9-20(19)16-29;1-2-16-8-11-18(12-9-16)27-21(26-23-19(24(27)28)6-4-14-25-23)13-10-17-5-3-7-20-22(17)30-15-29-20/h1,6-16H,2-4H3;1,5-16H,2-3H3;1,4-15,29H,16H2,2H3;1,3-14H,15H2/b13-10+;12-9+;2*13-10+
• InChIKey: ZMFJSEQGWCDKDA-RQIJVPJMSA-N
• XLogP: 16.50
• TPSA: 239.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.77
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one (CID 162159037) is 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one is C#Cc1ccc(-n2c(/C=C/c3cc(C)c(C)c(C)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3cc(C)cc(OC)c3)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3cc(C)ccc3CO)nc3ncccc3c2=O)cc1.C#Cc1ccc(-n2c(/C=C/c3cccc4c3OCO4)nc3ncccc3c2=O)cc1.

What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is ZMFJSEQGWCDKDA-RQIJVPJMSA-N. The full InChI is InChI=1S/C26H21N3O.2C25H19N3O2.C24H15N3O3/c1-5-20-8-11-22(12-9-20)29-24(28-25-23(26(29)30)7-6-14-27-25)13-10-21-15-17(2)19(4)18(3)16-21;1-4-18-7-10-20(11-8-18)28-23(27-24-22(25(28)29)6-5-13-26-24)12-9-19-14-17(2)15-21(16-19)30-3;1-3-18-7-11-21(12-8-18)28-23(27-24-22(25(28)30)5-4-14-26-24)13-10-19-15-17(2)6-9-20(19)16-29;1-2-16-8-11-18(12-9-16)27-21(26-23-19(24(27)28)6-4-14-25-23)13-10-17-5-3-7-20-22(17)30-15-29-20/h1,6-16H,2-4H3;1,5-16H,2-3H3;1,4-15,29H,16H2,2H3;1,3-14H,15H2/b13-10+;12-9+;2*13-10+.

What are the key properties of 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?

2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 1571.77 g/mol, XLogP of 16.50, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-[2-(hydroxymethyl)-5-methylphenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one;3-(4-ethynylphenyl)-2-[(E)-2-(3,4,5-trimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162159037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).