3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C34H46N4O4S — CID 163244020

About 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163244020) has the molecular formula C34H46N4O4S and a molecular weight of 606.83 g/mol. Its IUPAC name is 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 163244020
• Molecular Formula: C34H46N4O4S
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.32
• IUPAC Name: 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NCC2CCC(C)(C)CO2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C34H46N4O4S/c1-22-10-8-11-23(2)30(22)28-17-29(37-32(36-28)38-43-27-13-9-12-24(16-27)31(39)40)41-20-25(18-33(3,4)5)35-19-26-14-15-34(6,7)21-42-26/h8-13,16-17,25-26,35H,14-15,18-21H2,1-7H3,(H,39,40)(H,36,37,38)
• InChIKey: ZXCIIAHRFJVHTM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163244020) is 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NCC2CCC(C)(C)CO2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is ZXCIIAHRFJVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O4S/c1-22-10-8-11-23(2)30(22)28-17-29(37-32(36-28)38-43-27-13-9-12-24(16-27)31(39)40)41-20-25(18-33(3,4)5)35-19-26-14-15-34(6,7)21-42-26/h8-13,16-17,25-26,35H,14-15,18-21H2,1-7H3,(H,39,40)(H,36,37,38).

What are the key properties of 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 606.83 g/mol, XLogP of 7.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163244020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).