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

C11H16N2O3 — CID 136930881

IUPAC4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid
SMILESCC(C)c1cc(=O)[nH]c(CCCC(=O)O)n1
InChIInChI=1S/C11H16N2O3/c1-7(2)8-6-10(14)13-9(12-8)4-3-5-11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDCNQRMWASGVOIJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds5

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

4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid (PubChem CID 136930881) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid
PubChem CID136930881
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid
SMILESCC(C)c1cc(=O)[nH]c(CCCC(=O)O)n1
InChIInChI=1S/C11H16N2O3/c1-7(2)8-6-10(14)13-9(12-8)4-3-5-11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDCNQRMWASGVOIJ-UHFFFAOYSA-N
XLogP1.30
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid?
The IUPAC name of 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid (CID 136930881) is 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid?
The canonical SMILES for 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid is CC(C)c1cc(=O)[nH]c(CCCC(=O)O)n1.
What is the InChIKey of 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid?
The InChIKey is DCNQRMWASGVOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)8-6-10(14)13-9(12-8)4-3-5-11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid?
4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)butanoic acid is sourced from PubChem (CID 136930881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).