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

C28H27N7S2 — CID 45029397

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

5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione (PubChem CID 45029397) has the molecular formula C28H27N7S2 and a molecular weight of 525.71 g/mol. Its IUPAC name is 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione.

Molecular Properties

• Compound Name: 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
• PubChem CID: 45029397
• Molecular Formula: C28H27N7S2
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.18
• IUPAC Name: 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
• SMILES: CN(C)CC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1
• InChI: InChI=1S/C28H27N7S2/c1-32(2)19-18-30-27-31-25-23(24(29)33(27)20-12-6-3-7-13-20)26(36)35(22-16-10-5-11-17-22)28(37)34(25)21-14-8-4-9-15-21/h3-17H,18-19,29H2,1-2H3/b30-27+
• InChIKey: RXAIWAWRKCHFOA-KDJFERLWSA-N
• XLogP: 5.11
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione (CID 45029397) is 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione.

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

The canonical SMILES for 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione is CN(C)CC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1.

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

The InChIKey is RXAIWAWRKCHFOA-KDJFERLWSA-N. The full InChI is InChI=1S/C28H27N7S2/c1-32(2)19-18-30-27-31-25-23(24(29)33(27)20-12-6-3-7-13-20)26(36)35(22-16-10-5-11-17-22)28(37)34(25)21-14-8-4-9-15-21/h3-17H,18-19,29H2,1-2H3/b30-27+.

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

5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione has a molecular weight of 525.71 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[2-(dimethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione is sourced from PubChem (CID 45029397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).