2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid

C11H16N2O4 — CID 145172894

IUPAC2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1C
InChIInChI=1S/C11H16N2O4/c1-5(2)8(10(15)16)13-9(14)6(3)7(4)12-11(13)17/h5,8H,1-4H3,(H,12,17)(H,15,16)
InChIKeyKETZMYKXOSMLFO-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.44
Rot. Bonds3

About 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid

2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid (PubChem CID 145172894) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
PubChem CID145172894
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1C
InChIInChI=1S/C11H16N2O4/c1-5(2)8(10(15)16)13-9(14)6(3)7(4)12-11(13)17/h5,8H,1-4H3,(H,12,17)(H,15,16)
InChIKeyKETZMYKXOSMLFO-UHFFFAOYSA-N
XLogP0.44
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid (CID 145172894) is 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid is Cc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1C.
What is the InChIKey of 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The InChIKey is KETZMYKXOSMLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-5(2)8(10(15)16)13-9(14)6(3)7(4)12-11(13)17/h5,8H,1-4H3,(H,12,17)(H,15,16).
What are the key properties of 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 145172894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).