4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid

C133H113N17O12 — CID 160663979

IUPAC4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.CC(C)c1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.CC(C)c1ccc(-c2nccc(-c3cccc(C(N)=O)c3)n2)cc1.CNc1ccc(-c2nccc(-c3cccc(C#N)c3)n2)cc1.COc1cccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)c1.Cc1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2nccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C21H20N2O2.C20H19N3O.C20H18N2O2.C18H14N4.C18H14N2O3.2C18H14N2O2/c1-21(2,3)17-10-8-15(9-11-17)19-22-13-12-18(23-19)14-4-6-16(7-5-14)20(24)25;1-13(2)14-6-8-15(9-7-14)20-22-11-10-18(23-20)16-4-3-5-17(12-16)19(21)24;1-13(2)14-3-7-16(8-4-14)19-21-12-11-18(22-19)15-5-9-17(10-6-15)20(23)24;1-20-16-7-5-14(6-8-16)18-21-10-9-17(22-18)15-4-2-3-13(11-15)12-19;1-23-15-4-2-3-14(11-15)17-19-10-9-16(20-17)12-5-7-13(8-6-12)18(21)22;1-12-2-4-14(5-3-12)17-19-11-10-16(20-17)13-6-8-15(9-7-13)18(21)22;1-12-5-7-13(8-6-12)17-19-10-9-16(20-17)14-3-2-4-15(11-14)18(21)22/h4-13H,1-3H3,(H,24,25);3-13H,1-2H3,(H2,21,24);3-13H,1-2H3,(H,23,24);2-11,20H,1H3;2-11H,1H3,(H,21,22);2*2-11H,1H3,(H,21,22)
InChIKeyRMAVWHJMXSNTHE-UHFFFAOYSA-N
MW2141.47 g/mol
LogP28.35
Rot. Bonds24

About 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid

4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid (PubChem CID 160663979) has the molecular formula C133H113N17O12 and a molecular weight of 2141.47 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid
PubChem CID160663979
Molecular FormulaC133H113N17O12
Molecular Weight2141.47 g/mol
Exact Mass2139.88
IUPAC Name4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.CC(C)c1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.CC(C)c1ccc(-c2nccc(-c3cccc(C(N)=O)c3)n2)cc1.CNc1ccc(-c2nccc(-c3cccc(C#N)c3)n2)cc1.COc1cccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)c1.Cc1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2nccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C21H20N2O2.C20H19N3O.C20H18N2O2.C18H14N4.C18H14N2O3.2C18H14N2O2/c1-21(2,3)17-10-8-15(9-11-17)19-22-13-12-18(23-19)14-4-6-16(7-5-14)20(24)25;1-13(2)14-6-8-15(9-7-14)20-22-11-10-18(23-20)16-4-3-5-17(12-16)19(21)24;1-13(2)14-3-7-16(8-4-14)19-21-12-11-18(22-19)15-5-9-17(10-6-15)20(23)24;1-20-16-7-5-14(6-8-16)18-21-10-9-17(22-18)15-4-2-3-13(11-15)12-19;1-23-15-4-2-3-14(11-15)17-19-10-9-16(20-17)12-5-7-13(8-6-12)18(21)22;1-12-2-4-14(5-3-12)17-19-11-10-16(20-17)13-6-8-15(9-7-13)18(21)22;1-12-5-7-13(8-6-12)17-19-10-9-16(20-17)14-3-2-4-15(11-14)18(21)22/h4-13H,1-3H3,(H,24,25);3-13H,1-2H3,(H2,21,24);3-13H,1-2H3,(H,23,24);2-11,20H,1H3;2-11H,1H3,(H,21,22);2*2-11H,1H3,(H,21,22)
InChIKeyRMAVWHJMXSNTHE-UHFFFAOYSA-N
XLogP28.35
TPSA455.10 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002141.47
LogP ≤ 528.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid with MolForge

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Related Compounds

3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
3-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]benzonitrile;3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-3-yl]benzonitrile;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzonitrile;3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzonitrile;3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzonitrile;3-(1-phenylpyrazol-3-yl)benzonitrile;3-[1-(4-propan-2-ylphenyl)pyrazol-3-yl]benzoic acid
CID 161130111
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92882439
ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
CID 69230482
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
3-(4-tert-butylpyrimidin-2-yl)benzoic acid
CID 116900113
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
2-(4-propan-2-ylphenyl)pyridine-4-carbonitrile
CID 117001817
3-(3-methoxyphenyl)benzonitrile
CID 4189594

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid (CID 160663979) is 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid is CC(C)(C)c1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.CC(C)c1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.CC(C)c1ccc(-c2nccc(-c3cccc(C(N)=O)c3)n2)cc1.CNc1ccc(-c2nccc(-c3cccc(C#N)c3)n2)cc1.COc1cccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)c1.Cc1ccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2nccc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is RMAVWHJMXSNTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C20H19N3O.C20H18N2O2.C18H14N4.C18H14N2O3.2C18H14N2O2/c1-21(2,3)17-10-8-15(9-11-17)19-22-13-12-18(23-19)14-4-6-16(7-5-14)20(24)25;1-13(2)14-6-8-15(9-7-14)20-22-11-10-18(23-20)16-4-3-5-17(12-16)19(21)24;1-13(2)14-3-7-16(8-4-14)19-21-12-11-18(22-19)15-5-9-17(10-6-15)20(23)24;1-20-16-7-5-14(6-8-16)18-21-10-9-17(22-18)15-4-2-3-13(11-15)12-19;1-23-15-4-2-3-14(11-15)17-19-10-9-16(20-17)12-5-7-13(8-6-12)18(21)22;1-12-2-4-14(5-3-12)17-19-11-10-16(20-17)13-6-8-15(9-7-13)18(21)22;1-12-5-7-13(8-6-12)17-19-10-9-16(20-17)14-3-2-4-15(11-14)18(21)22/h4-13H,1-3H3,(H,24,25);3-13H,1-2H3,(H2,21,24);3-13H,1-2H3,(H,23,24);2-11,20H,1H3;2-11H,1H3,(H,21,22);2*2-11H,1H3,(H,21,22).
What are the key properties of 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid?
4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 2141.47 g/mol, XLogP of 28.35, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(3-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[2-[4-(methylamino)phenyl]pyrimidin-4-yl]benzonitrile;3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid;3-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzamide;4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 160663979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).