4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one

C24H26N8O8 — CID 3379036

IUPAC4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one
SMILESCc1nc(O)c(C(CCC(c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C24H26N8O8/c1-7-25-17(33)13(18(34)26-7)11(14-19(35)27-8(2)28-20(14)36)5-6-12(15-21(37)29-9(3)30-22(15)38)16-23(39)31-10(4)32-24(16)40/h11-12H,5-6H2,1-4H3,(H2,25,26,33,34)(H2,27,28,35,36)(H2,29,30,37,38)(H2,31,32,39,40)
InChIKeyKQACDKREKYORME-UHFFFAOYSA-N
MW554.52 g/mol
LogP-0.18
Rot. Bonds7

About 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one

4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one (PubChem CID 3379036) has the molecular formula C24H26N8O8 and a molecular weight of 554.52 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one
PubChem CID3379036
Molecular FormulaC24H26N8O8
Molecular Weight554.52 g/mol
Exact Mass554.19
IUPAC Name4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one
SMILESCc1nc(O)c(C(CCC(c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C24H26N8O8/c1-7-25-17(33)13(18(34)26-7)11(14-19(35)27-8(2)28-20(14)36)5-6-12(15-21(37)29-9(3)30-22(15)38)16-23(39)31-10(4)32-24(16)40/h11-12H,5-6H2,1-4H3,(H2,25,26,33,34)(H2,27,28,35,36)(H2,29,30,37,38)(H2,31,32,39,40)
InChIKeyKQACDKREKYORME-UHFFFAOYSA-N
XLogP-0.18
TPSA263.92 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 5-0.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one (CID 3379036) is 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one is Cc1nc(O)c(C(CCC(c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one?
The InChIKey is KQACDKREKYORME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O8/c1-7-25-17(33)13(18(34)26-7)11(14-19(35)27-8(2)28-20(14)36)5-6-12(15-21(37)29-9(3)30-22(15)38)16-23(39)31-10(4)32-24(16)40/h11-12H,5-6H2,1-4H3,(H2,25,26,33,34)(H2,27,28,35,36)(H2,29,30,37,38)(H2,31,32,39,40).
What are the key properties of 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one?
4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one has a molecular weight of 554.52 g/mol, XLogP of -0.18, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-5-[1,4,4-tris(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 3379036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).