5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine

C26H26N6O6S — CID 5276582

About 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 5276582) has the molecular formula C26H26N6O6S and a molecular weight of 550.60 g/mol. Its IUPAC name is 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 5276582
• Molecular Formula: C26H26N6O6S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.16
• IUPAC Name: 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: COc1ccc(Cc2cnc(N)nc2N)cc1OCCN(C1=CCC(=S(=O)=O)C=C1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26N6O6S/c1-37-23-11-2-17(14-18-16-29-26(28)30-25(18)27)15-24(23)38-13-12-31(19-3-5-21(6-4-19)32(33)34)20-7-9-22(10-8-20)39(35)36/h2-9,11,15-16H,10,12-14H2,1H3,(H4,27,28,29,30)
• InChIKey: VFHMRMGDBHIJTC-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 176.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 5276582) is 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1ccc(Cc2cnc(N)nc2N)cc1OCCN(C1=CCC(=S(=O)=O)C=C1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is VFHMRMGDBHIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O6S/c1-37-23-11-2-17(14-18-16-29-26(28)30-25(18)27)15-24(23)38-13-12-31(19-3-5-21(6-4-19)32(33)34)20-7-9-22(10-8-20)39(35)36/h2-9,11,15-16H,10,12-14H2,1H3,(H4,27,28,29,30).

What are the key properties of 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 550.60 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 5276582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).