3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C34H40N4O3S — CID 163244704

About 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163244704) has the molecular formula C34H40N4O3S and a molecular weight of 584.79 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 163244704
• Molecular Formula: C34H40N4O3S
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.28
• IUPAC Name: 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1ccc(CNC(COc2cc(-c3c(C)cccc3C)nc(NSc3cccc(C(=O)O)c3)n2)CC(C)(C)C)cc1
• InChI: InChI=1S/C34H40N4O3S/c1-22-13-15-25(16-14-22)20-35-27(19-34(4,5)6)21-41-30-18-29(31-23(2)9-7-10-24(31)3)36-33(37-30)38-42-28-12-8-11-26(17-28)32(39)40/h7-18,27,35H,19-21H2,1-6H3,(H,39,40)(H,36,37,38)
• InChIKey: YNXZHEGEGKXXCU-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163244704) is 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1ccc(CNC(COc2cc(-c3c(C)cccc3C)nc(NSc3cccc(C(=O)O)c3)n2)CC(C)(C)C)cc1.

What is the InChIKey of 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is YNXZHEGEGKXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3S/c1-22-13-15-25(16-14-22)20-35-27(19-34(4,5)6)21-41-30-18-29(31-23(2)9-7-10-24(31)3)36-33(37-30)38-42-28-12-8-11-26(17-28)32(39)40/h7-18,27,35H,19-21H2,1-6H3,(H,39,40)(H,36,37,38).

What are the key properties of 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 584.79 g/mol, XLogP of 7.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163244704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).