5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione

C35H41N7S2 — CID 45029398

About 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione

5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione (PubChem CID 45029398) has the molecular formula C35H41N7S2 and a molecular weight of 623.90 g/mol. Its IUPAC name is 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione.

Molecular Properties

• Compound Name: 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
• PubChem CID: 45029398
• Molecular Formula: C35H41N7S2
• Molecular Weight: 623.90 g/mol
• Exact Mass: 623.29
• IUPAC Name: 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
• SMILES: CCCCN(CCCC)CCC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1
• InChI: InChI=1S/C35H41N7S2/c1-3-5-24-39(25-6-4-2)26-16-23-37-34-38-32-30(31(36)40(34)27-17-10-7-11-18-27)33(43)42(29-21-14-9-15-22-29)35(44)41(32)28-19-12-8-13-20-28/h7-15,17-22H,3-6,16,23-26,36H2,1-2H3/b37-34+
• InChIKey: IGBCYCNBGRBOKC-NFSLGCCLSA-N
• XLogP: 7.84
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.90
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione?

The IUPAC name of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione (CID 45029398) is 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione.

What is the SMILES notation for 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione?

The canonical SMILES for 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione is CCCCN(CCCC)CCC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1.

What is the InChIKey of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione?

The InChIKey is IGBCYCNBGRBOKC-NFSLGCCLSA-N. The full InChI is InChI=1S/C35H41N7S2/c1-3-5-24-39(25-6-4-2)26-16-23-37-34-38-32-30(31(36)40(34)27-17-10-7-11-18-27)33(43)42(29-21-14-9-15-22-29)35(44)41(32)28-19-12-8-13-20-28/h7-15,17-22H,3-6,16,23-26,36H2,1-2H3/b37-34+.

What are the key properties of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione?

5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione has a molecular weight of 623.90 g/mol, XLogP of 7.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione is sourced from PubChem (CID 45029398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).