2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H35N7O3 — CID 111645686

About 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111645686) has the molecular formula C21H35N7O3 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111645686
• Molecular Formula: C21H35N7O3
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.28
• IUPAC Name: 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCOCC1CCOC1)NCCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C21H35N7O3/c1-22-20(23-8-3-14-30-16-18-5-15-31-17-18)24-9-4-19(29)27-10-12-28(13-11-27)21-25-6-2-7-26-21/h2,6-7,18H,3-5,8-17H2,1H3,(H2,22,23,24)
• InChIKey: RUUJJRRQPLWCDW-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 104.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111645686) is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCCC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is RUUJJRRQPLWCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O3/c1-22-20(23-8-3-14-30-16-18-5-15-31-17-18)24-9-4-19(29)27-10-12-28(13-11-27)21-25-6-2-7-26-21/h2,6-7,18H,3-5,8-17H2,1H3,(H2,22,23,24).

What are the key properties of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 433.56 g/mol, XLogP of 0.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).