1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C15H24N6O — CID 100836491

About 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 100836491) has the molecular formula C15H24N6O and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
• PubChem CID: 100836491
• Molecular Formula: C15H24N6O
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20
• IUPAC Name: 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
• SMILES: O=C(NCCNc1ncccn1)N[C@H]1CCN2CCCC[C@@H]12
• InChI: InChI=1S/C15H24N6O/c22-15(19-9-8-18-14-16-6-3-7-17-14)20-12-5-11-21-10-2-1-4-13(12)21/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,16,17,18)(H2,19,20,22)/t12-,13-/m0/s1
• InChIKey: QIFFUTJUNREIHS-STQMWFEESA-N
• XLogP: 0.81
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.40
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?

The IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 100836491) is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

What is the SMILES notation for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?

The canonical SMILES for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is O=C(NCCNc1ncccn1)N[C@H]1CCN2CCCC[C@@H]12.

What is the InChIKey of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?

The InChIKey is QIFFUTJUNREIHS-STQMWFEESA-N. The full InChI is InChI=1S/C15H24N6O/c22-15(19-9-8-18-14-16-6-3-7-17-14)20-12-5-11-21-10-2-1-4-13(12)21/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,16,17,18)(H2,19,20,22)/t12-,13-/m0/s1.

What are the key properties of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?

1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 304.40 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 100836491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).