3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid

C20H19N3O2 — CID 108778309

IUPAC3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESCc1ccc(-c2cc(NCc3cccc(C(=O)O)c3)nc(C)n2)cc1
InChIInChI=1S/C20H19N3O2/c1-13-6-8-16(9-7-13)18-11-19(23-14(2)22-18)21-12-15-4-3-5-17(10-15)20(24)25/h3-11H,12H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyGKVAXTFJLLXASX-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.07
Rot. Bonds5

About 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid

3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid (PubChem CID 108778309) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
PubChem CID108778309
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESCc1ccc(-c2cc(NCc3cccc(C(=O)O)c3)nc(C)n2)cc1
InChIInChI=1S/C20H19N3O2/c1-13-6-8-16(9-7-13)18-11-19(23-14(2)22-18)21-12-15-4-3-5-17(10-15)20(24)25/h3-11H,12H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyGKVAXTFJLLXASX-UHFFFAOYSA-N
XLogP4.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
N-benzyl-2-methyl-6-phenylpyrimidin-4-amine
CID 16957885
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778302
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
3-[[(6-carbamoyl-2-pyridinyl)amino]methyl]benzoic acid
CID 64588943
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
CID 66320083
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224
3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid
CID 136958545
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid (CID 108778309) is 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid is Cc1ccc(-c2cc(NCc3cccc(C(=O)O)c3)nc(C)n2)cc1.
What is the InChIKey of 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is GKVAXTFJLLXASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-6-8-16(9-7-13)18-11-19(23-14(2)22-18)21-12-15-4-3-5-17(10-15)20(24)25/h3-11H,12H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 108778309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).