6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione

C25H32N6O3 — CID 24649080

About 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione (PubChem CID 24649080) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
• PubChem CID: 24649080
• Molecular Formula: C25H32N6O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.25
• IUPAC Name: 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
• SMILES: CC(C)c1noc(CN(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1
• InChI: InChI=1S/C25H32N6O3/c1-17(2)23-27-20(34-29-23)16-30(14-13-18-9-5-3-6-10-18)21-22(26)31(25(33)28-24(21)32)15-19-11-7-4-8-12-19/h4,7-9,11-12,17H,3,5-6,10,13-16,26H2,1-2H3,(H,28,32,33)
• InChIKey: QQIOUGOAPWJHKY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione (CID 24649080) is 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione is CC(C)c1noc(CN(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1.

What is the InChIKey of 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione?

The InChIKey is QQIOUGOAPWJHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-17(2)23-27-20(34-29-23)16-30(14-13-18-9-5-3-6-10-18)21-22(26)31(25(33)28-24(21)32)15-19-11-7-4-8-12-19/h4,7-9,11-12,17H,3,5-6,10,13-16,26H2,1-2H3,(H,28,32,33).

What are the key properties of 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione?

6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione has a molecular weight of 464.57 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 24649080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).