5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione

C36H34N4O4P2 — CID 59210941

About 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione

5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 59210941) has the molecular formula C36H34N4O4P2 and a molecular weight of 648.64 g/mol. Its IUPAC name is 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 59210941
• Molecular Formula: C36H34N4O4P2
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.21
• IUPAC Name: 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CN1C(=O)C(P(c2ccccc2)c2ccccc2)[C@H](c2c(P(c3ccccc3)c3ccccc3)c(=O)n(C)c(=O)n2C)N(C)C1=O
• InChI: InChI=1S/C36H34N4O4P2/c1-37-29(31(33(41)39(3)35(37)43)45(25-17-9-5-10-18-25)26-19-11-6-12-20-26)30-32(34(42)40(4)36(44)38(30)2)46(27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29,31H,1-4H3/t29-,31?/m0/s1
• InChIKey: SBMQIVQTAGGSHV-QHSFNAQHSA-N
• XLogP: 2.91
• TPSA: 84.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 59210941) is 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione is CN1C(=O)C(P(c2ccccc2)c2ccccc2)[C@H](c2c(P(c3ccccc3)c3ccccc3)c(=O)n(C)c(=O)n2C)N(C)C1=O.

What is the InChIKey of 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is SBMQIVQTAGGSHV-QHSFNAQHSA-N. The full InChI is InChI=1S/C36H34N4O4P2/c1-37-29(31(33(41)39(3)35(37)43)45(25-17-9-5-10-18-25)26-19-11-6-12-20-26)30-32(34(42)40(4)36(44)38(30)2)46(27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29,31H,1-4H3/t29-,31?/m0/s1.

What are the key properties of 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione?

5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 648.64 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-diphenylphosphanyl-6-[(4S)-5-diphenylphosphanyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 59210941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).