3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone

C118H103N15O12S2 — CID 161108524

About 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone

3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone (PubChem CID 161108524) has the molecular formula C118H103N15O12S2 and a molecular weight of 1987.35 g/mol. Its IUPAC name is 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone
• PubChem CID: 161108524
• Molecular Formula: C118H103N15O12S2
• Molecular Weight: 1987.35 g/mol
• Exact Mass: 1985.74
• IUPAC Name: 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone
• SMILES: C/C=C/S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CS(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.CC(=O)C(=[N+]=[N-])C(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.CC1=C(C)C(=O)N(c2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)C1=O
• InChI: InChI=1S/C31H26N4O3.C30H25N5O3.C29H27N3O3S.C28H25N3O3S/c1-19-6-7-22(15-25(19)17-29-33-14-12-27(34-29)24-5-4-13-32-18-24)16-28(36)23-8-10-26(11-9-23)35-30(37)20(2)21(3)31(35)38;1-19-5-6-22(14-25(19)17-29-33-13-11-26(34-29)24-4-3-12-32-18-24)16-27(37)23-9-7-21(8-10-23)15-28(38)30(35-31)20(2)36;1-3-15-36(34,35)20-22-8-10-24(11-9-22)28(33)17-23-7-6-21(2)26(16-23)18-29-31-14-12-27(32-29)25-5-4-13-30-19-25;1-3-35(33,34)19-21-8-10-23(11-9-21)27(32)16-22-7-6-20(2)25(15-22)17-28-30-14-12-26(31-28)24-5-4-13-29-18-24/h4-15,18H,16-17H2,1-3H3;3-14,18H,15-17H2,1-2H3;3-16,19H,17-18,20H2,1-2H3;3-15,18H,1,16-17,19H2,2H3/b;;15-3+
• InChIKey: UJJRVWJODFWFBX-WUJZKOJLSA-N
• XLogP: 19.54
• TPSA: 399.16 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.35
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

The IUPAC name of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone (CID 161108524) is 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone.

What is the SMILES notation for 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

The canonical SMILES for 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone is C/C=C/S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CS(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.CC(=O)C(=[N+]=[N-])C(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.CC1=C(C)C(=O)N(c2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)C1=O.

What is the InChIKey of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

The InChIKey is UJJRVWJODFWFBX-WUJZKOJLSA-N. The full InChI is InChI=1S/C31H26N4O3.C30H25N5O3.C29H27N3O3S.C28H25N3O3S/c1-19-6-7-22(15-25(19)17-29-33-14-12-27(34-29)24-5-4-13-32-18-24)16-28(36)23-8-10-26(11-9-23)35-30(37)20(2)21(3)31(35)38;1-19-5-6-22(14-25(19)17-29-33-13-11-26(34-29)24-4-3-12-32-18-24)16-27(37)23-9-7-21(8-10-23)15-28(38)30(35-31)20(2)36;1-3-15-36(34,35)20-22-8-10-24(11-9-22)28(33)17-23-7-6-21(2)26(16-23)18-29-31-14-12-27(32-29)25-5-4-13-30-19-25;1-3-35(33,34)19-21-8-10-23(11-9-21)27(32)16-22-7-6-20(2)25(15-22)17-28-30-14-12-26(31-28)24-5-4-13-29-18-24/h4-15,18H,16-17H2,1-3H3;3-14,18H,15-17H2,1-2H3;3-16,19H,17-18,20H2,1-2H3;3-15,18H,1,16-17,19H2,2H3/b;;15-3+;.

What are the key properties of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone has a molecular weight of 1987.35 g/mol, XLogP of 19.54, 35 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;3,4-dimethyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone is sourced from PubChem (CID 161108524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).