4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid

C114H128Ir5N19O11-5 — CID 161203851

About 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid

4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid (PubChem CID 161203851) has the molecular formula C114H128Ir5N19O11-5 and a molecular weight of 2901.48 g/mol. Its IUPAC name is 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid
• PubChem CID: 161203851
• Molecular Formula: C114H128Ir5N19O11-5
• Molecular Weight: 2901.48 g/mol
• Exact Mass: 2903.82
• IUPAC Name: 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid
• SMILES: C/N=C/c1ccccc1O.CC(C)(C)c1cc(-c2[c-]ccnc2)ncn1.CC(O)CC(O)C(C)(C)C.CCCc1ncc[c-]c1-c1cc(-c2c(C)cccc2C)ncn1.COC(O)CC(O)OC.Cc1[c-]c(-c2cc(-c3nc(C)ccc3C)ncn2)c(C)nc1.Cc1c(-c2[c-]ccnc2)ncnc1-c1ccccn1.Cc1c[c-]c(-c2cc(C(C)C)ncn2)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H20N3.C18H17N4.C15H11N4.C14H16N3.C13H14N3.C8H9NO.C8H18O2.C7H6O2.C6H5NO2.C5H12O4.5Ir/c1-4-7-17-16(10-6-11-21-17)18-12-19(23-13-22-18)20-14(2)8-5-9-15(20)3;1-11-7-15(14(4)19-9-11)16-8-17(21-10-20-16)18-12(2)5-6-13(3)22-18;1-11-14(12-5-4-7-16-9-12)18-10-19-15(11)13-6-2-3-8-17-13;1-9(2)13-7-14(16-8-15-13)12-6-5-10(3)17-11(12)4;1-13(2,3)12-7-11(15-9-16-12)10-5-4-6-14-8-10;1-9-6-7-4-2-3-5-8(7)10;1-6(9)5-7(10)8(2,3)4;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;;/h5-6,8-9,11-13H,4,7H2,1-3H3;5-6,8-10H,1-4H3;2-4,6-10H,1H3;5,7-9H,1-4H3;4,6-9H,1-3H3;2-6,10H,1H3;6-7,9-10H,5H2,1-4H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;/b;;;;;9-6+
• InChIKey: WXAKVMMYQUSTMW-ABGJXOQZSA-N
• XLogP: 20.52
• TPSA: 438.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2901.48
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid?

The IUPAC name of 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid (CID 161203851) is 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid.

What is the SMILES notation for 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid?

The canonical SMILES for 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid is C/N=C/c1ccccc1O.CC(C)(C)c1cc(-c2[c-]ccnc2)ncn1.CC(O)CC(O)C(C)(C)C.CCCc1ncc[c-]c1-c1cc(-c2c(C)cccc2C)ncn1.COC(O)CC(O)OC.Cc1[c-]c(-c2cc(-c3nc(C)ccc3C)ncn2)c(C)nc1.Cc1c(-c2[c-]ccnc2)ncnc1-c1ccccn1.Cc1c[c-]c(-c2cc(C(C)C)ncn2)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid?

The InChIKey is WXAKVMMYQUSTMW-ABGJXOQZSA-N. The full InChI is InChI=1S/C20H20N3.C18H17N4.C15H11N4.C14H16N3.C13H14N3.C8H9NO.C8H18O2.C7H6O2.C6H5NO2.C5H12O4.5Ir/c1-4-7-17-16(10-6-11-21-17)18-12-19(23-13-22-18)20-14(2)8-5-9-15(20)3;1-11-7-15(14(4)19-9-11)16-8-17(21-10-20-16)18-12(2)5-6-13(3)22-18;1-11-14(12-5-4-7-16-9-12)18-10-19-15(11)13-6-2-3-8-17-13;1-9(2)13-7-14(16-8-15-13)12-6-5-10(3)17-11(12)4;1-13(2,3)12-7-11(15-9-16-12)10-5-4-6-14-8-10;1-9-6-7-4-2-3-5-8(7)10;1-6(9)5-7(10)8(2,3)4;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;;/h5-6,8-9,11-13H,4,7H2,1-3H3;5-6,8-10H,1-4H3;2-4,6-10H,1H3;5,7-9H,1-4H3;4,6-9H,1-3H3;2-6,10H,1H3;6-7,9-10H,5H2,1-4H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;/b;;;;;9-6+;;;;;;;;;.

What are the key properties of 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid?

4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid has a molecular weight of 2901.48 g/mol, XLogP of 20.52, 20 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,5-dimethyl-4H-pyridin-4-id-3-yl)-6-(3,6-dimethyl-2-pyridinyl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;5-methyl-4-(4H-pyridin-4-id-3-yl)-6-pyridin-2-ylpyrimidine;pyridine-2-carboxylic acid is sourced from PubChem (CID 161203851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).