3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione

C14H18N8O3 — CID 123273426

About 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione

3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione (PubChem CID 123273426) has the molecular formula C14H18N8O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
• PubChem CID: 123273426
• Molecular Formula: C14H18N8O3
• Molecular Weight: 346.35 g/mol
• Exact Mass: 346.15
• IUPAC Name: 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
• SMILES: Cc1nc2c(N)c(N)cc(N)c2c(=O)n1C1(N)C(=O)NC(=O)CC1N
• InChI: InChI=1S/C14H18N8O3/c1-4-20-11-9(5(15)2-6(16)10(11)18)12(24)22(4)14(19)7(17)3-8(23)21-13(14)25/h2,7H,3,15-19H2,1H3,(H,21,23,25)
• InChIKey: FCADPMIFROHKRM-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 211.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.35
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione?

The IUPAC name of 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione (CID 123273426) is 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione.

What is the SMILES notation for 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione?

The canonical SMILES for 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione is Cc1nc2c(N)c(N)cc(N)c2c(=O)n1C1(N)C(=O)NC(=O)CC1N.

What is the InChIKey of 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione?

The InChIKey is FCADPMIFROHKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8O3/c1-4-20-11-9(5(15)2-6(16)10(11)18)12(24)22(4)14(19)7(17)3-8(23)21-13(14)25/h2,7H,3,15-19H2,1H3,(H,21,23,25).

What are the key properties of 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione?

3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione has a molecular weight of 346.35 g/mol, XLogP of -2.56, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 123273426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).