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

Name: 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₂N₂O₃ — CID 135850721

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid

SMILESCC(C)C(C(=O)O)c1cc(=O)[nH]cn1

InChIInChI=1S/C9H12N2O3/c1-5(2)8(9(13)14)6-3-7(12)11-4-10-6/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12)

InChIKeyISLDQJOUGQHPJI-UHFFFAOYSA-N

MW196.21 g/mol

LogP0.59

Rot. Bonds3

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

3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid (PubChem CID 135850721) has the molecular formula C₉H₁₂N₂O₃ and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name	3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid
PubChem CID	135850721
Molecular Formula	C₉H₁₂N₂O₃
Molecular Weight	196.21 g/mol
Exact Mass	196.08
IUPAC Name	3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILES	CC(C)C(C(=O)O)c1cc(=O)[nH]cn1
InChI	InChI=1S/C9H12N2O3/c1-5(2)8(9(13)14)6-3-7(12)11-4-10-6/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12)
InChIKey	ISLDQJOUGQHPJI-UHFFFAOYSA-N
XLogP	0.59
TPSA	83.05 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.21
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?

The IUPAC name of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid (CID 135850721) is 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid.

What is the SMILES notation for 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?

The canonical SMILES for 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid is CC(C)C(C(=O)O)c1cc(=O)[nH]cn1.

What is the InChIKey of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?

The InChIKey is ISLDQJOUGQHPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)8(9(13)14)6-3-7(12)11-4-10-6/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12).

What are the key properties of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?

3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.59, 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-oxo-1H-pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 135850721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135850721 — identifiers, structure, computed properties (public domain)

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