2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one

C25H39N3O2 — CID 166901097

IUPAC2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one
SMILESCC(CCC(C)(C)c1ccc(C(C)(C)C)c(=O)n1C)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C25H39N3O2/c1-16(17-15-26-22(24(5,6)7)27-20(17)29)13-14-25(8,9)19-12-11-18(23(2,3)4)21(30)28(19)10/h11-12,15-16H,13-14H2,1-10H3,(H,26,27,29)
InChIKeyJRAKHUMCOJJGKT-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.93
Rot. Bonds5

About 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one

2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one (PubChem CID 166901097) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one
PubChem CID166901097
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one
SMILESCC(CCC(C)(C)c1ccc(C(C)(C)C)c(=O)n1C)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C25H39N3O2/c1-16(17-15-26-22(24(5,6)7)27-20(17)29)13-14-25(8,9)19-12-11-18(23(2,3)4)21(30)28(19)10/h11-12,15-16H,13-14H2,1-10H3,(H,26,27,29)
InChIKeyJRAKHUMCOJJGKT-UHFFFAOYSA-N
XLogP4.93
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 136748629
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CID 136803151
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CID 136803152
CID 136803152
CID 145939845
CID 145939845
CID 154563474
CID 154563474
CID 154566253
CID 154566253
CID 154816115
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CID 154816899

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one (CID 166901097) is 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one is CC(CCC(C)(C)c1ccc(C(C)(C)C)c(=O)n1C)c1cnc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one?
The InChIKey is JRAKHUMCOJJGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-16(17-15-26-22(24(5,6)7)27-20(17)29)13-14-25(8,9)19-12-11-18(23(2,3)4)21(30)28(19)10/h11-12,15-16H,13-14H2,1-10H3,(H,26,27,29).
What are the key properties of 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one?
2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 413.61 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(5-tert-butyl-1-methyl-6-oxo-2-pyridinyl)-5-methylhexan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 166901097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).