3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid

C28H36N4O4S — CID 163244100

About 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid

3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid (PubChem CID 163244100) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid
• PubChem CID: 163244100
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid
• SMILES: COCN(Sc1cccc(C(=O)O)c1)c1nc(OCC(N)CC(C)(C)C)cc(-c2c(C)cccc2C)n1
• InChI: InChI=1S/C28H36N4O4S/c1-18-9-7-10-19(2)25(18)23-14-24(36-16-21(29)15-28(3,4)5)31-27(30-23)32(17-35-6)37-22-12-8-11-20(13-22)26(33)34/h7-14,21H,15-17,29H2,1-6H3,(H,33,34)
• InChIKey: VWNVYXSHCZBBKX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid (CID 163244100) is 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid is COCN(Sc1cccc(C(=O)O)c1)c1nc(OCC(N)CC(C)(C)C)cc(-c2c(C)cccc2C)n1.

What is the InChIKey of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid?

The InChIKey is VWNVYXSHCZBBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-18-9-7-10-19(2)25(18)23-14-24(36-16-21(29)15-28(3,4)5)31-27(30-23)32(17-35-6)37-22-12-8-11-20(13-22)26(33)34/h7-14,21H,15-17,29H2,1-6H3,(H,33,34).

What are the key properties of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid?

3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid has a molecular weight of 524.69 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid is sourced from PubChem (CID 163244100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).