[2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite

C20H26IN5O2 — CID 166817085

About [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite

[2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite (PubChem CID 166817085) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite.

Molecular Properties

• Compound Name: [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite
• PubChem CID: 166817085
• Molecular Formula: C20H26IN5O2
• Molecular Weight: 495.37 g/mol
• Exact Mass: 495.11
• IUPAC Name: [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite
• SMILES: CN(CC(=O)N(C)C(C)(C)C)c1nc(-c2cc(OI)ccn2)nc2c1CCC2
• InChI: InChI=1S/C20H26IN5O2/c1-20(2,3)26(5)17(27)12-25(4)19-14-7-6-8-15(14)23-18(24-19)16-11-13(28-21)9-10-22-16/h9-11H,6-8,12H2,1-5H3
• InChIKey: NLFCITKWIRMHAL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?

The IUPAC name of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite (CID 166817085) is [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite.

What is the SMILES notation for [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?

The canonical SMILES for [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite is CN(CC(=O)N(C)C(C)(C)C)c1nc(-c2cc(OI)ccn2)nc2c1CCC2.

What is the InChIKey of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?

The InChIKey is NLFCITKWIRMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26IN5O2/c1-20(2,3)26(5)17(27)12-25(4)19-14-7-6-8-15(14)23-18(24-19)16-11-13(28-21)9-10-22-16/h9-11H,6-8,12H2,1-5H3.

What are the key properties of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?

[2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite has a molecular weight of 495.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite is sourced from PubChem (CID 166817085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).