5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine

C25H23N5O6S — CID 19861022

About 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 19861022) has the molecular formula C25H23N5O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 19861022
• Molecular Formula: C25H23N5O6S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.14
• IUPAC Name: 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: COc1ccc(Cc2cnc(N)nc2N)cc1OCC1=CCC(=S(=O)=O)C=C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H23N5O6S/c1-35-22-9-2-15(10-18-13-28-25(27)29-24(18)26)11-23(22)36-14-17-5-8-20(37(33)34)12-21(17)16-3-6-19(7-4-16)30(31)32/h2-7,9,11-13H,8,10,14H2,1H3,(H4,26,27,28,29)
• InChIKey: GTKDVPVOGMZUBP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 173.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 19861022) is 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1ccc(Cc2cnc(N)nc2N)cc1OCC1=CCC(=S(=O)=O)C=C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is GTKDVPVOGMZUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S/c1-35-22-9-2-15(10-18-13-28-25(27)29-24(18)26)11-23(22)36-14-17-5-8-20(37(33)34)12-21(17)16-3-6-19(7-4-16)30(31)32/h2-7,9,11-13H,8,10,14H2,1H3,(H4,26,27,28,29).

What are the key properties of 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine?

5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 521.56 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-methoxy-3-[[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 19861022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).