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

C9H12N2O3 — CID 135604876

IUPAC4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid
SMILESCc1cc(=O)[nH]c(CCCC(=O)O)n1
InChIInChI=1S/C9H12N2O3/c1-6-5-8(12)11-7(10-6)3-2-4-9(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyGVHCGFCAQKGFIZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.49
Rot. Bonds4

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

4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid (PubChem CID 135604876) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid
PubChem CID135604876
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid
SMILESCc1cc(=O)[nH]c(CCCC(=O)O)n1
InChIInChI=1S/C9H12N2O3/c1-6-5-8(12)11-7(10-6)3-2-4-9(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyGVHCGFCAQKGFIZ-UHFFFAOYSA-N
XLogP0.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid (CID 135604876) is 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid is Cc1cc(=O)[nH]c(CCCC(=O)O)n1.
What is the InChIKey of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The InChIKey is GVHCGFCAQKGFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-5-8(12)11-7(10-6)3-2-4-9(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoic acid is sourced from PubChem (CID 135604876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).