2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine

C22H42N10O — CID 89492861

About 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine

2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine (PubChem CID 89492861) has the molecular formula C22H42N10O and a molecular weight of 462.65 g/mol. Its IUPAC name is 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine
• PubChem CID: 89492861
• Molecular Formula: C22H42N10O
• Molecular Weight: 462.65 g/mol
• Exact Mass: 462.35
• IUPAC Name: 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine
• SMILES: CC(C)(C)c1ncc(N2CCC(CN(CCCN=C(N)N)CCCN=C(N)N)CC2)c(=O)[nH]1
• InChI: InChI=1S/C22H42N10O/c1-22(2,3)19-29-14-17(18(33)30-19)32-12-6-16(7-13-32)15-31(10-4-8-27-20(23)24)11-5-9-28-21(25)26/h14,16H,4-13,15H2,1-3H3,(H4,23,24,27)(H4,25,26,28)(H,29,30,33)
• InChIKey: VKJAPPOCAQECJY-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 181.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.65
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine (CID 89492861) is 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine is CC(C)(C)c1ncc(N2CCC(CN(CCCN=C(N)N)CCCN=C(N)N)CC2)c(=O)[nH]1.

What is the InChIKey of 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine?

The InChIKey is VKJAPPOCAQECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N10O/c1-22(2,3)19-29-14-17(18(33)30-19)32-12-6-16(7-13-32)15-31(10-4-8-27-20(23)24)11-5-9-28-21(25)26/h14,16H,4-13,15H2,1-3H3,(H4,23,24,27)(H4,25,26,28)(H,29,30,33).

What are the key properties of 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine?

2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine has a molecular weight of 462.65 g/mol, XLogP of -0.09, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine is sourced from PubChem (CID 89492861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).