4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol

C166H159N27O — CID 161064057

About 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol

4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol (PubChem CID 161064057) has the molecular formula C166H159N27O and a molecular weight of 2548.29 g/mol. Its IUPAC name is 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol.

Molecular Properties

• Compound Name: 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol
• PubChem CID: 161064057
• Molecular Formula: C166H159N27O
• Molecular Weight: 2548.29 g/mol
• Exact Mass: 2546.32
• IUPAC Name: 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol
• SMILES: C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnc4C(C)C)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnc4CC)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnc4CCC)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnn4)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4cncc4CO)cc3C)n2)cc1.[C-]#[N+]c1ncn(Cc2cc(C)c(Cc3ccnc(Cc4ccc(C#C)cc4)n3)c(C)c2)c1[N+]#[C-]
• InChI: InChI=1S/2C29H30N4.C28H22N6.C28H28N4.C27H26N4O.C25H23N5/c1-6-23-7-9-24(10-8-23)17-28-30-12-11-26(32-28)18-27-21(4)15-25(16-22(27)5)19-33-14-13-31-29(33)20(2)3;1-5-7-29-31-14-15-33(29)20-25-16-21(3)27(22(4)17-25)19-26-12-13-30-28(32-26)18-24-10-8-23(6-2)9-11-24;1-6-21-7-9-22(10-8-21)15-26-31-12-11-24(33-26)16-25-19(2)13-23(14-20(25)3)17-34-18-32-27(29-4)28(34)30-5;1-5-22-7-9-23(10-8-22)17-27-29-12-11-25(31-27)18-26-20(3)15-24(16-21(26)4)19-32-14-13-30-28(32)6-2;1-4-21-5-7-22(8-6-21)13-27-29-10-9-24(30-27)14-26-19(2)11-23(12-20(26)3)16-31-18-28-15-25(31)17-32;1-4-20-5-7-21(8-6-20)15-25-26-10-9-23(28-25)16-24-18(2)13-22(14-19(24)3)17-30-12-11-27-29-30/h1,7-16,20H,17-19H2,2-5H3;2,8-17H,5,7,18-20H2,1,3-4H3;1,7-14,18H,15-17H2,2-3H3;1,7-16H,6,17-19H2,2-4H3;1,5-12,15,18,32H,13-14,16-17H2,2-3H3;1,5-14H,15-17H2,2-3H3
• InChIKey: UDTVYUFNJRONDA-UHFFFAOYSA-N
• XLogP: 29.63
• TPSA: 303.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2548.29
LogP ≤ 5	29.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol?

The IUPAC name of 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol (CID 161064057) is 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol.

What is the SMILES notation for 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol?

The canonical SMILES for 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol is C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnc4C(C)C)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnc4CC)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnc4CCC)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4ccnn4)cc3C)n2)cc1.C#Cc1ccc(Cc2nccc(Cc3c(C)cc(Cn4cncc4CO)cc3C)n2)cc1.[C-]#[N+]c1ncn(Cc2cc(C)c(Cc3ccnc(Cc4ccc(C#C)cc4)n3)c(C)c2)c1[N+]#[C-].

What is the InChIKey of 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol?

The InChIKey is UDTVYUFNJRONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H30N4.C28H22N6.C28H28N4.C27H26N4O.C25H23N5/c1-6-23-7-9-24(10-8-23)17-28-30-12-11-26(32-28)18-27-21(4)15-25(16-22(27)5)19-33-14-13-31-29(33)20(2)3;1-5-7-29-31-14-15-33(29)20-25-16-21(3)27(22(4)17-25)19-26-12-13-30-28(32-26)18-24-10-8-23(6-2)9-11-24;1-6-21-7-9-22(10-8-21)15-26-31-12-11-24(33-26)16-25-19(2)13-23(14-20(25)3)17-34-18-32-27(29-4)28(34)30-5;1-5-22-7-9-23(10-8-22)17-27-29-12-11-25(31-27)18-26-20(3)15-24(16-21(26)4)19-32-14-13-30-28(32)6-2;1-4-21-5-7-22(8-6-21)13-27-29-10-9-24(30-27)14-26-19(2)11-23(12-20(26)3)16-31-18-28-15-25(31)17-32;1-4-20-5-7-21(8-6-20)15-25-26-10-9-23(28-25)16-24-18(2)13-22(14-19(24)3)17-30-12-11-27-29-30/h1,7-16,20H,17-19H2,2-5H3;2,8-17H,5,7,18-20H2,1,3-4H3;1,7-14,18H,15-17H2,2-3H3;1,7-16H,6,17-19H2,2-4H3;1,5-12,15,18,32H,13-14,16-17H2,2-3H3;1,5-14H,15-17H2,2-3H3.

What are the key properties of 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol?

4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol has a molecular weight of 2548.29 g/mol, XLogP of 29.63, 41 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4,5-diisocyanoimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[2,6-dimethyl-4-(triazol-1-ylmethyl)phenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;4-[[4-[(2-ethylimidazol-1-yl)methyl]-2,6-dimethylphenyl]methyl]-2-[(4-ethynylphenyl)methyl]pyrimidine;[3-[[4-[[2-[(4-ethynylphenyl)methyl]pyrimidin-4-yl]methyl]-3,5-dimethylphenyl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 161064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).