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

C10H14N2O3 — CID 83858512

IUPAC3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCc1cc(C(C(=O)O)C(C)C)nc(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-5(2)8(9(13)14)7-4-6(3)11-10(15)12-7/h4-5,8H,1-3H3,(H,13,14)(H,11,12,15)
InChIKeyXMHJVXRAAFWMBK-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.90
Rot. Bonds3

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

3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid (PubChem CID 83858512) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid
PubChem CID83858512
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCc1cc(C(C(=O)O)C(C)C)nc(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-5(2)8(9(13)14)7-4-6(3)11-10(15)12-7/h4-5,8H,1-3H3,(H,13,14)(H,11,12,15)
InChIKeyXMHJVXRAAFWMBK-UHFFFAOYSA-N
XLogP0.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid (CID 83858512) is 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid is Cc1cc(C(C(=O)O)C(C)C)nc(=O)[nH]1.
What is the InChIKey of 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
The InChIKey is XMHJVXRAAFWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-5(2)8(9(13)14)7-4-6(3)11-10(15)12-7/h4-5,8H,1-3H3,(H,13,14)(H,11,12,15).
What are the key properties of 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 83858512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).