4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid

C28H29N5O7S — CID 57204596

About 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid

4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid (PubChem CID 57204596) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid
• PubChem CID: 57204596
• Molecular Formula: C28H29N5O7S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCc1ccc(S(=O)O)cc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H29N5O7S/c1-38-24-13-17(12-20-16-31-28(30)32-27(20)29)14-25(39-2)26(24)40-11-3-4-18-7-10-22(41(36)37)15-23(18)19-5-8-21(9-6-19)33(34)35/h5-10,13-16H,3-4,11-12H2,1-2H3,(H,36,37)(H4,29,30,31,32)
• InChIKey: IHULUHVYKAIPLB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 185.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid?

The IUPAC name of 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid (CID 57204596) is 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid.

What is the SMILES notation for 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid?

The canonical SMILES for 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCc1ccc(S(=O)O)cc1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid?

The InChIKey is IHULUHVYKAIPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-38-24-13-17(12-20-16-31-28(30)32-27(20)29)14-25(39-2)26(24)40-11-3-4-18-7-10-22(41(36)37)15-23(18)19-5-8-21(9-6-19)33(34)35/h5-10,13-16H,3-4,11-12H2,1-2H3,(H,36,37)(H4,29,30,31,32).

What are the key properties of 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid?

4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid has a molecular weight of 579.64 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-3-(4-nitrophenyl)benzenesulfinic acid is sourced from PubChem (CID 57204596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).