3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid

C10H14N2O4 — CID 122640246

IUPAC3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
SMILESCc1cc(=O)n(C(C(=O)O)C(C)C)c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-5(2)8(9(14)15)12-7(13)4-6(3)11-10(12)16/h4-5,8H,1-3H3,(H,11,16)(H,14,15)
InChIKeyZHVHPSGUWKUNME-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.13
Rot. Bonds3

About 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid

3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid (PubChem CID 122640246) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
PubChem CID122640246
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
SMILESCc1cc(=O)n(C(C(=O)O)C(C)C)c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-5(2)8(9(14)15)12-7(13)4-6(3)11-10(12)16/h4-5,8H,1-3H3,(H,11,16)(H,14,15)
InChIKeyZHVHPSGUWKUNME-UHFFFAOYSA-N
XLogP0.13
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid (CID 122640246) is 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid is Cc1cc(=O)n(C(C(=O)O)C(C)C)c(=O)[nH]1.
What is the InChIKey of 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The InChIKey is ZHVHPSGUWKUNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-5(2)8(9(14)15)12-7(13)4-6(3)11-10(12)16/h4-5,8H,1-3H3,(H,11,16)(H,14,15).
What are the key properties of 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 122640246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).