5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one

C24H38N4O2 — CID 166901108

IUPAC5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1ncc(C(C)(C)CCC(C)(C)c2ncc(C(C)(C)C)c(=O)[nH]2)c(=O)n1C
InChIInChI=1S/C24H38N4O2/c1-15(2)18-25-14-17(20(30)28(18)10)23(6,7)11-12-24(8,9)21-26-13-16(19(29)27-21)22(3,4)5/h13-15H,11-12H2,1-10H3,(H,26,27,29)
InChIKeyNQNYESFFBDMDIB-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.32
Rot. Bonds6

About 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one

5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one (PubChem CID 166901108) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one
PubChem CID166901108
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1ncc(C(C)(C)CCC(C)(C)c2ncc(C(C)(C)C)c(=O)[nH]2)c(=O)n1C
InChIInChI=1S/C24H38N4O2/c1-15(2)18-25-14-17(20(30)28(18)10)23(6,7)11-12-24(8,9)21-26-13-16(19(29)27-21)22(3,4)5/h13-15H,11-12H2,1-10H3,(H,26,27,29)
InChIKeyNQNYESFFBDMDIB-UHFFFAOYSA-N
XLogP4.32
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one (CID 166901108) is 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one is CC(C)c1ncc(C(C)(C)CCC(C)(C)c2ncc(C(C)(C)C)c(=O)[nH]2)c(=O)n1C.
What is the InChIKey of 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one?
The InChIKey is NQNYESFFBDMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-15(2)18-25-14-17(20(30)28(18)10)23(6,7)11-12-24(8,9)21-26-13-16(19(29)27-21)22(3,4)5/h13-15H,11-12H2,1-10H3,(H,26,27,29).
What are the key properties of 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one?
5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one has a molecular weight of 414.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-2,5-dimethylhexan-2-yl]-3-methyl-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 166901108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).