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

C9H12N2O3 — CID 83858526

IUPAC3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCc1cc(C(C)CC(=O)O)nc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-5(3-8(12)13)7-4-6(2)10-9(14)11-7/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyVQEOCHJTWKCNFB-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.66
Rot. Bonds3

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

3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid (PubChem CID 83858526) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid
PubChem CID83858526
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCc1cc(C(C)CC(=O)O)nc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-5(3-8(12)13)7-4-6(2)10-9(14)11-7/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyVQEOCHJTWKCNFB-UHFFFAOYSA-N
XLogP0.66
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
The IUPAC name of 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid (CID 83858526) is 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid.
What is the SMILES notation for 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
The canonical SMILES for 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid is Cc1cc(C(C)CC(=O)O)nc(=O)[nH]1.
What is the InChIKey of 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
The InChIKey is VQEOCHJTWKCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(3-8(12)13)7-4-6(2)10-9(14)11-7/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid?
3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-oxo-1H-pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 83858526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).