3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate

C13H17N2O4- — CID 44820679

IUPAC3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate
SMILESCCC(=O)c1c([O-])n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O4/c1-2-9(16)10-11(17)14-13(19)15(12(10)18)8-6-4-3-5-7-8/h8,18H,2-7H2,1H3,(H,14,17,19)/p-1
InChIKeyJEHSPGGXWRVKNQ-UHFFFAOYSA-M
MW265.29 g/mol
LogP0.71
Rot. Bonds3

About 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate

3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate (PubChem CID 44820679) has the molecular formula C13H17N2O4- and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate.

Molecular Properties

Compound Name3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate
PubChem CID44820679
Molecular FormulaC13H17N2O4-
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate
SMILESCCC(=O)c1c([O-])n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O4/c1-2-9(16)10-11(17)14-13(19)15(12(10)18)8-6-4-3-5-7-8/h8,18H,2-7H2,1H3,(H,14,17,19)/p-1
InChIKeyJEHSPGGXWRVKNQ-UHFFFAOYSA-M
XLogP0.71
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The IUPAC name of 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate (CID 44820679) is 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate.
What is the SMILES notation for 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The canonical SMILES for 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate is CCC(=O)c1c([O-])n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
The InChIKey is JEHSPGGXWRVKNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N2O4/c1-2-9(16)10-11(17)14-13(19)15(12(10)18)8-6-4-3-5-7-8/h8,18H,2-7H2,1H3,(H,14,17,19)/p-1.
What are the key properties of 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate?
3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate has a molecular weight of 265.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,6-dioxo-5-propanoylpyrimidin-4-olate is sourced from PubChem (CID 44820679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).